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N-[3-(1,3-benzothiazol-2-yl)propyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
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ChemBase ID:
340326
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Molecular Formular:
C21H22N2O3S
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Molecular Mass:
382.47598
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Monoisotopic Mass:
382.13511357
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SMILES and InChIs
SMILES:
n1c(sc2c1cccc2)CCCNC(=O)C1Cc2c(OC1)cc(cc2)OC
Canonical SMILES:
COc1ccc2c(c1)OCC(C2)C(=O)NCCCc1nc2c(s1)cccc2
InChI:
InChI=1S/C21H22N2O3S/c1-25-16-9-8-14-11-15(13-26-18(14)12-16)21(24)22-10-4-7-20-23-17-5-2-3-6-19(17)27-20/h2-3,5-6,8-9,12,15H,4,7,10-11,13H2,1H3,(H,22,24)
InChIKey:
KAYMEFLZYGBVTQ-UHFFFAOYSA-N
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Cite this record
CBID:340326 http://www.chembase.cn/molecule-340326.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[3-(1,3-benzothiazol-2-yl)propyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
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IUPAC Traditional name
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N-[3-(1,3-benzothiazol-2-yl)propyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
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Synonyms
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N-[3-(1,3-benzothiazol-2-yl)propyl]-7-methoxychromane-3-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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15.1999
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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3.4011798
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LogD (pH = 7.4)
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3.401284
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Log P
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3.4012854
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Molar Refractivity
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104.1645 cm3
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Polarizability
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41.777023 Å3
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Polar Surface Area
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60.45 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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3.44
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LOG S
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-4.93
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Polar Surface Area
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60.45 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent