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

• ChemBase编号: 533145
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(CCc1ncccc1)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(CCc1ccccn1)C
• InChI: InChI=1S/C22H26N4O3/c1-25(13-11-16-4-2-3-12-23-16)21(28)15-5-10-20-19(14-15)24-22(29)26(20)17-6-8-18(27)9-7-17/h2-5,10,12,14,17-18,27H,6-9,11,13H2,1H3,(H,24,29)/t17-,18-
• InChIKey: VOVAOQLABOEGNA-IYARVYRRSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.06
• 极化表面积: 91.22 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.736995
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6822655
• LogD (pH = 7.4): 1.7256521
• Log P: 1.7262385
• 摩尔折射率: 111.2991 cm^3
• 极化性: 41.763454 Å^3
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 5