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

• ChemBase编号: 679256
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: n1(c(c(c2c1cccc2)CNCc1c(n2cncc2)cccc1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCc1ccccc1n1ccnc1
• InChI: InChI=1S/C22H23N5O/c1-16-19(18-7-3-5-9-21(18)27(16)14-22(23)28)13-25-12-17-6-2-4-8-20(17)26-11-10-24-15-26/h2-11,15,25H,12-14H2,1H3,(H2,23,28)
• InChIKey: RNCUECNUXFTKNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.32446
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4082783
• LogD (pH = 7.4): 0.21313277
• Log P: 2.2122724
• 摩尔折射率: 120.9067 cm^3
• 极化性: 44.123714 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: 1.96
• LOG S: -3.6
• 极化表面积: 77.87 Å^2
• 可自由旋转的化学键: 7