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N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
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ChemBase ID:
320328
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Molecular Formular:
C23H22N4O5S
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Molecular Mass:
466.50958
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Monoisotopic Mass:
466.13109082
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SMILES and InChIs
SMILES:
n1c(oc(c1CNC(=O)c1nc(sc1)C)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
Canonical SMILES:
COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1csc(n1)C
InChI:
InChI=1S/C23H22N4O5S/c1-13-18(10-24-21(28)19-12-33-14(2)25-19)27-23(31-13)15-4-6-16(7-5-15)26-22(29)20-9-8-17(32-20)11-30-3/h4-9,12H,10-11H2,1-3H3,(H,24,28)(H,26,29)
InChIKey:
XBFMOOJVJVDGJL-UHFFFAOYSA-N
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Cite this record
CBID:320328 http://www.chembase.cn/molecule-320328.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
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IUPAC Traditional name
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N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
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Synonyms
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N-{[2-(4-{[5-(methoxymethyl)-2-furoyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methyl-1,3-thiazole-4-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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10.963431
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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2.135338
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LogD (pH = 7.4)
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2.1352344
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Log P
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2.1353474
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Molar Refractivity
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133.7303 cm3
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Polarizability
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46.10575 Å3
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Polar Surface Area
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119.49 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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H Acceptors
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7
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H Donor
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2
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Log P
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2.64
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LOG S
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-6.57
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Polar Surface Area
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119.49 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent