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

• ChemBase编号: 780395
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCCc1ccccc1)cc2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C22H25N3O3/c26-18-9-7-17(8-10-18)25-20-11-6-16(14-19(20)24-22(25)28)21(27)23-13-12-15-4-2-1-3-5-15/h1-6,11,14,17-18,26H,7-10,12-13H2,(H,23,27)(H,24,28)/t17-,18-
• InChIKey: NXXQTOOGIHQCRU-IYARVYRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.730583
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6904113
• LogD (pH = 7.4): 2.6904094
• Log P: 2.6904113
• 摩尔折射率: 109.1371 cm^3
• 极化性: 40.810665 Å^3
• 极化表面积: 81.67 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: 3
• 质子供体: 3
• Log P: 2.22
• LOG S: -4.68
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 5