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

• ChemBase编号: 768002
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-methyl-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-N-(thiophen-3-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-methyl-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-N-(thiophen-3-ylmethyl)-3H-1,3-benzodiazole-5-carboxamide
• 别名: 1-(trans-4-hydroxycyclohexyl)-N-methyl-2-oxo-N-(3-thienylmethyl)-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.736894
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.405868
• LogD (pH = 7.4): 2.4058664
• Log P: 2.4058683
• 摩尔折射率: 106.3846 cm^3
• 极化性: 39.49502 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.23
• LOG S: -3.74
• 极化表面积: 78.33 Å^2
• 可自由旋转的化学键: 4