N-methyl-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: 362493
• 分子式: C21H26N4O3S
• 平均质量: 414.52114
• 单一同位素质量: 414.17256171
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(CCc1c(ncs1)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(CCc1scnc1C)C
• InChI: InChI=1S/C21H26N4O3S/c1-13-19(29-12-22-13)9-10-24(2)20(27)14-3-8-18-17(11-14)23-21(28)25(18)15-4-6-16(26)7-5-15/h3,8,11-12,15-16,26H,4-7,9-10H2,1-2H3,(H,23,28)/t15-,16-
• InChIKey: VSMGKHRAMSUGIQ-WKILWMFISA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-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-methyl-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-methyl-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: 12.736996
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8363619
• LogD (pH = 7.4): 1.8366839
• Log P: 1.8366898
• 摩尔折射率: 113.7282 cm^3
• 极化性: 42.23707 Å^3
• 极化表面积: 85.77 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: 2
• Log P: 0.65
• LOG S: -4.14
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 5