N-methyl-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-N-(thiophen-3-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 768002
• Molecular Formular: C20H23N3O3S
• Molecular Mass: 385.47992
• Monoisotopic Mass: 385.14601261
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(Cc1cscc1)C)cc2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)N(Cc1cscc1)C
• InChI: InChI=1S/C20H23N3O3S/c1-22(11-13-8-9-27-12-13)19(25)14-2-7-18-17(10-14)21-20(26)23(18)15-3-5-16(24)6-4-15/h2,7-10,12,15-16,24H,3-6,11H2,1H3,(H,21,26)/t15-,16-
• InChIKey: ZFMXZHSWORLMED-WKILWMFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-N-(thiophen-3-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-methyl-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-N-(thiophen-3-ylmethyl)-3H-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-(trans-4-hydroxycyclohexyl)-N-methyl-2-oxo-N-(3-thienylmethyl)-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.736894
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.405868
• LogD (pH = 7.4): 2.4058664
• Log P: 2.4058683
• Molar Refractivity: 106.3846 cm^3
• Polarizability: 39.49502 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.23
• LOG S: -3.74
• Polar Surface Area: 78.33 Å^2
• Rotatable Bonds: 4