6-methoxy-1-methyl-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 634722
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)N(Cc1ncccc1)CC(C)C
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)N(Cc1ccccn1)CC(C)C
• InChI: InChI=1S/C21H25N3O2/c1-15(2)13-24(14-17-7-5-6-10-22-17)21(25)20-11-16-8-9-18(26-4)12-19(16)23(20)3/h5-12,15H,13-14H2,1-4H3
• InChIKey: NFQSQKZZKRRORK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-1-methyl-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: 6-methoxy-1-methyl-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)indole-2-carboxamide
• 别名: N-isobutyl-6-methoxy-1-methyl-N-(pyridin-2-ylmethyl)-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): 3.170909
• LogD (pH = 7.4): 3.1883545
• Log P: 3.188582
• 摩尔折射率: 102.9314 cm^3
• 极化性: 40.56377 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 3.43
• LOG S: -3.39
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6