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

• ChemBase编号: 565597
• 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)N(Cc1nc(cs1)C)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(Cc1scc(n1)C)C
• InChI: InChI=1S/C20H24N4O3S/c1-12-11-28-18(21-12)10-23(2)19(26)13-3-8-17-16(9-13)22-20(27)24(17)14-4-6-15(25)7-5-14/h3,8-9,11,14-15,25H,4-7,10H2,1-2H3,(H,22,27)/t14-,15-
• InChIKey: LHKNBOLVUDWMEN-SHTZXODSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.736858
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4886093
• LogD (pH = 7.4): 1.488752
• Log P: 1.4887557
• 摩尔折射率: 108.4057 cm^3
• 极化性: 40.405426 Å^3
• 极化表面积: 85.77 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: 4
• 质子供体: 2
• Log P: 1.26
• LOG S: -3.62
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 4