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N-{[1-(2-methyl-1,3-benzoxazole-6-carbonyl)piperidin-3-yl]methyl}thiophene-2-carboxamide
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ChemBase ID:
322198
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Molecular Formular:
C20H21N3O3S
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Molecular Mass:
383.46404
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Monoisotopic Mass:
383.13036255
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SMILES and InChIs
SMILES:
N1(C(=O)c2cc3oc(nc3cc2)C)CC(CNC(=O)c2sccc2)CCC1
Canonical SMILES:
Cc1nc2c(o1)cc(cc2)C(=O)N1CCCC(C1)CNC(=O)c1cccs1
InChI:
InChI=1S/C20H21N3O3S/c1-13-22-16-7-6-15(10-17(16)26-13)20(25)23-8-2-4-14(12-23)11-21-19(24)18-5-3-9-27-18/h3,5-7,9-10,14H,2,4,8,11-12H2,1H3,(H,21,24)
InChIKey:
NGPRZRWSVZMEOT-UHFFFAOYSA-N
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Cite this record
CBID:322198 http://www.chembase.cn/molecule-322198.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{[1-(2-methyl-1,3-benzoxazole-6-carbonyl)piperidin-3-yl]methyl}thiophene-2-carboxamide
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IUPAC Traditional name
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N-{[1-(2-methyl-1,3-benzoxazole-6-carbonyl)piperidin-3-yl]methyl}thiophene-2-carboxamide
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Synonyms
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N-({1-[(2-methyl-1,3-benzoxazol-6-yl)carbonyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
供应商提供(Chembridge)
JChem
Rotatable Bonds
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4
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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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1.25
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LOG S
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-3.06
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Polar Surface Area
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75.44 Å2
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Lipinski's Rule of Five
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true
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Acid pKa
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14.156059
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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2.0401542
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LogD (pH = 7.4)
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2.0401602
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Log P
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2.0401602
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Molar Refractivity
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103.1408 cm3
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Polarizability
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39.85705 Å3
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Polar Surface Area
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75.44 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent