2-(hydroxymethyl)-N-[(1R,2S)-2-phenylcyclohexyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 695631
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1c([nH]c2c1cc(C(=O)N[C@H]1[C@H](c3ccccc3)CCCC1)cc2)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)N[C@@H]1CCCC[C@H]1c1ccccc1
• InChI: InChI=1S/C21H23N3O2/c25-13-20-22-18-11-10-15(12-19(18)23-20)21(26)24-17-9-5-4-8-16(17)14-6-2-1-3-7-14/h1-3,6-7,10-12,16-17,25H,4-5,8-9,13H2,(H,22,23)(H,24,26)/t16-,17+/m0/s1
• InChIKey: TYBUQXDNRRCJBK-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-N-[(1R,2S)-2-phenylcyclohexyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-(hydroxymethyl)-N-[(1R,2S)-2-phenylcyclohexyl]-1H-1,3-benzodiazole-5-carboxamide
• 别名: 2-(hydroxymethyl)-N-[(1R*,2S*)-2-phenylcyclohexyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.703112
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.9257975
• LogD (pH = 7.4): 2.937343
• Log P: 2.9376843
• 摩尔折射率: 100.6673 cm^3
• 极化性: 39.861652 Å^3
• 极化表面积: 78.01 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: 3
• 质子供体: 3
• Log P: 2.87
• LOG S: -4.2
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4