5-methoxy-1-methyl-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 597550
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCc1c(n2c(ncc2)C)cccc1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C22H22N4O2/c1-15-23-10-11-26(15)20-7-5-4-6-16(20)14-24-22(27)21-13-17-12-18(28-3)8-9-19(17)25(21)2/h4-13H,14H2,1-3H3,(H,24,27)
• InChIKey: HSGFXLHKOYEJLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-1-methyl-N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}indole-2-carboxamide
• 别名: 5-methoxy-1-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.95497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7914213
• LogD (pH = 7.4): 2.6094356
• Log P: 2.7430325
• 摩尔折射率: 119.3587 cm^3
• 极化性: 42.95231 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.35
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 5