3-hydroxy-3-(2-methylphenyl)-N-[2-(propan-2-yl)-1H-1,3-benzodiazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 599198
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1c([nH]c2c1cc(NC(=O)N1CC(c3c(C)cccc3)(CC1)O)cc2)C(C)C
• Canonical SMILES: O=C(N1CCC(C1)(O)c1ccccc1C)Nc1ccc2c(c1)nc([nH]2)C(C)C
• InChI: InChI=1S/C22H26N4O2/c1-14(2)20-24-18-9-8-16(12-19(18)25-20)23-21(27)26-11-10-22(28,13-26)17-7-5-4-6-15(17)3/h4-9,12,14,28H,10-11,13H2,1-3H3,(H,23,27)(H,24,25)
• InChIKey: IMKRHNPTKFJTJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-(2-methylphenyl)-N-[2-(propan-2-yl)-1H-1,3-benzodiazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: 3-hydroxy-N-(2-isopropyl-1H-1,3-benzodiazol-5-yl)-3-(2-methylphenyl)pyrrolidine-1-carboxamide
• 别名: 3-hydroxy-N-(2-isopropyl-1H-benzimidazol-5-yl)-3-(2-methylphenyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.290207
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.8127959
• LogD (pH = 7.4): 3.3802829
• Log P: 3.3973708
• 摩尔折射率: 110.346 cm^3
• 极化性: 42.877132 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.31
• LOG S: -3.93
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 3