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

• ChemBase编号: 761175
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCCc1ccncc1)cc2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C21H24N4O3/c26-17-4-2-16(3-5-17)25-19-6-1-15(13-18(19)24-21(25)28)20(27)23-12-9-14-7-10-22-11-8-14/h1,6-8,10-11,13,16-17,26H,2-5,9,12H2,(H,23,27)(H,24,28)/t16-,17-
• InChIKey: IGIRDLBAWIZIHU-QAQDUYKDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.730583
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3564438
• LogD (pH = 7.4): 1.4710009
• Log P: 1.472739
• 摩尔折射率: 106.9802 cm^3
• 极化性: 39.925888 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: 0.72
• LOG S: -2.37
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 5