2-{2-methyl-3-[({[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}amino)methyl]-1H-indol-1-yl}acetamide

• ChemBase编号: 388086
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: n1(c(c(c2c1cccc2)CNCc1ccc(n2c(ncc2)C)cc1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C23H25N5O/c1-16-21(20-5-3-4-6-22(20)28(16)15-23(24)29)14-25-13-18-7-9-19(10-8-18)27-12-11-26-17(27)2/h3-12,25H,13-15H2,1-2H3,(H2,24,29)
• InChIKey: UNQGTWOSCCSZBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methyl-3-[({[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}amino)methyl]-1H-indol-1-yl}acetamide
• IUPAC传统名: 2-{2-methyl-3-[({[4-(2-methylimidazol-1-yl)phenyl]methyl}amino)methyl]indol-1-yl}acetamide
• 别名: 2-[2-methyl-3-({[4-(2-methyl-1H-imidazol-1-yl)benzyl]amino}methyl)-1H-indol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.237429
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7554321
• LogD (pH = 7.4): 0.2667125
• Log P: 2.3353372
• 摩尔折射率: 125.3474 cm^3
• 极化性: 45.888447 Å^3
• 极化表面积: 77.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.93
• 极化表面积: 77.87 Å^2
• 可自由旋转的化学键: 7