N-{1-benzyl-2-methyl-7-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1H-1,3-benzodiazol-5-yl}-2-methylpropanamide

• ChemBase编号: 830524
• 分子式: C27H29N5O2S
• 平均质量: 487.61646
• 单一同位素质量: 487.20419619
• SMILES: n1(c2c(C(=O)N3C(c4nccs4)CCC3)cc(NC(=O)C(C)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: O=C(C(C)C)Nc1cc2nc(n(c2c(c1)C(=O)N1CCCC1c1nccs1)Cc1ccccc1)C
• InChI: InChI=1S/C27H29N5O2S/c1-17(2)25(33)30-20-14-21(27(34)31-12-7-10-23(31)26-28-11-13-35-26)24-22(15-20)29-18(3)32(24)16-19-8-5-4-6-9-19/h4-6,8-9,11,13-15,17,23H,7,10,12,16H2,1-3H3,(H,30,33)
• InChIKey: WXEXSZHEUPDDCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-benzyl-2-methyl-7-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1H-1,3-benzodiazol-5-yl}-2-methylpropanamide
• IUPAC传统名: N-{1-benzyl-2-methyl-7-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-benzodiazol-5-yl}-2-methylpropanamide
• 别名: N-(1-benzyl-2-methyl-7-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]carbonyl}-1H-benzimidazol-5-yl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.31854
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9723876
• LogD (pH = 7.4): 4.1806245
• Log P: 4.1841288
• 摩尔折射率: 138.289 cm^3
• 极化性: 53.166187 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.28
• LOG S: -7.14
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5