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

• ChemBase编号: 837195
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCc1n(cnc1)CC(C)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCc1cncn1CC(C)C
• InChI: InChI=1S/C19H24N4O2/c1-13(2)11-23-12-20-9-15(23)10-21-19(24)18-8-14-7-16(25-4)5-6-17(14)22(18)3/h5-9,12-13H,10-11H2,1-4H3,(H,21,24)
• InChIKey: RVPSOUCOVJCTKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-1-methyl-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}indole-2-carboxamide
• 别名: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.965016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6510509
• LogD (pH = 7.4): 2.0937903
• Log P: 2.1263134
• 摩尔折射率: 98.4428 cm^3
• 极化性: 38.179726 Å^3
• 极化表面积: 61.08 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: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.22
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 6