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2-(furan-3-amido)-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
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ChemBase ID:
340285
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Molecular Formular:
C23H23N3O7S
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Molecular Mass:
485.50962
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Monoisotopic Mass:
485.12567109
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SMILES and InChIs
SMILES:
c12c(nc(s1)NC(=O)c1cocc1)CC(C(=O)NCC(COc1cc(OC)ccc1)O)CC2=O
Canonical SMILES:
COc1cccc(c1)OCC(CNC(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)c1cocc1)O
InChI:
InChI=1S/C23H23N3O7S/c1-31-16-3-2-4-17(9-16)33-12-15(27)10-24-21(29)14-7-18-20(19(28)8-14)34-23(25-18)26-22(30)13-5-6-32-11-13/h2-6,9,11,14-15,27H,7-8,10,12H2,1H3,(H,24,29)(H,25,26,30)
InChIKey:
LRRFDRSAVXPLKF-UHFFFAOYSA-N
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Cite this record
CBID:340285 http://www.chembase.cn/molecule-340285.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(furan-3-amido)-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
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IUPAC Traditional name
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2-(furan-3-amido)-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
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Synonyms
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2-(3-furoylamino)-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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10.167723
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H Acceptors
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7
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H Donor
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3
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LogD (pH = 5.5)
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1.3581656
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LogD (pH = 7.4)
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1.3574706
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Log P
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1.3581746
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Molar Refractivity
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122.3523 cm3
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Polarizability
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46.465107 Å3
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Polar Surface Area
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139.99 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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true
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H Acceptors
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8
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H Donor
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3
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Log P
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1.56
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LOG S
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-3.81
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Polar Surface Area
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139.99 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent