N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 665143
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NC(C1CC1)c1nc(ccc1)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NC(c1cccc(n1)C)C1CC1
• InChI: InChI=1S/C21H23N3O2/c1-13-5-4-6-17(22-13)20(14-7-8-14)23-21(25)19-12-15-11-16(26-3)9-10-18(15)24(19)2/h4-6,9-12,14,20H,7-8H2,1-3H3,(H,23,25)
• InChIKey: WIVCRMITTCPNMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-5-methoxy-1-methylindole-2-carboxamide
• 别名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.911927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7747967
• LogD (pH = 7.4): 2.8435535
• Log P: 2.8445065
• 摩尔折射率: 100.5693 cm^3
• 极化性: 39.751286 Å^3
• 极化表面积: 56.15 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: 2.5
• LOG S: -2.58
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5