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

• ChemBase编号: 841971
• 分子式: C20H24N4O3S
• 平均质量: 400.49456
• 单一同位素质量: 400.15691165
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCCc1c(ncs1)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)NCCc1scnc1C
• InChI: InChI=1S/C20H24N4O3S/c1-12-18(28-11-22-12)8-9-21-19(26)13-2-7-17-16(10-13)23-20(27)24(17)14-3-5-15(25)6-4-14/h2,7,10-11,14-15,25H,3-6,8-9H2,1H3,(H,21,26)(H,23,27)/t14-,15-
• InChIKey: UQOURIQNQLPKSA-SHTZXODSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.7305765
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6126857
• LogD (pH = 7.4): 1.6130078
• Log P: 1.6130137
• 摩尔折射率: 108.8315 cm^3
• 极化性: 40.405094 Å^3
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.9
• LOG S: -4.44
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 5