6-methoxy-1-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)-1H-indole-2-carboxamide

• ChemBase编号: 863441
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)N(Cc1n(ccn1)C)C(C)C
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)N(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C19H24N4O2/c1-13(2)23(12-18-20-8-9-21(18)3)19(24)17-10-14-6-7-15(25-5)11-16(14)22(17)4/h6-11,13H,12H2,1-5H3
• InChIKey: QJTYCCAADOXRTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-1-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)-1H-indole-2-carboxamide
• IUPAC传统名: N-isopropyl-6-methoxy-1-methyl-N-[(1-methylimidazol-2-yl)methyl]indole-2-carboxamide
• 别名: N-isopropyl-6-methoxy-1-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4838047
• LogD (pH = 7.4): 2.014585
• Log P: 2.0322347
• 摩尔折射率: 98.2122 cm^3
• 极化性: 38.180317 Å^3
• 极化表面积: 52.29 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: 0
• Log P: 0.97
• LOG S: -2.51
• 极化表面积: 52.29 Å^2
• 可自由旋转的化学键: 5