N-[(5-methoxy-1H-indol-2-yl)methyl]-4-methyl-1H-imidazole-2-carboxamide

• ChemBase编号: 854398
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: c1(nc(c[nH]1)C)C(=O)NCc1[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C15H16N4O2/c1-9-7-16-14(18-9)15(20)17-8-11-5-10-6-12(21-2)3-4-13(10)19-11/h3-7,19H,8H2,1-2H3,(H,16,18)(H,17,20)
• InChIKey: ZUSQGKKCAOGMOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methoxy-1H-indol-2-yl)methyl]-4-methyl-1H-imidazole-2-carboxamide
• IUPAC传统名: N-[(5-methoxy-1H-indol-2-yl)methyl]-4-methyl-1H-imidazole-2-carboxamide
• 别名: N-[(5-methoxy-1H-indol-2-yl)methyl]-4-methyl-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.275214
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.0216888
• LogD (pH = 7.4): 1.0234921
• Log P: 1.0235722
• 摩尔折射率: 79.0964 cm^3
• 极化性: 30.899822 Å^3
• 极化表面积: 82.8 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: 1.44
• LOG S: -2.5
• 极化表面积: 82.8 Å^2
• 可自由旋转的化学键: 4