5-methoxy-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,1-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 723064
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(N(C(=O)c1cc2c(n1C)ccc(c2)OC)C)c1ccccn1
• InChI: InChI=1S/C20H23N3O3/c1-22-17-9-8-15(26-4)11-14(17)12-18(22)20(24)23(2)19(13-25-3)16-7-5-6-10-21-16/h5-12,19H,13H2,1-4H3
• InChIKey: SKRFHBLDWSKLDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,1-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,1-dimethylindole-2-carboxamide
• 别名: 5-methoxy-N-(2-methoxy-1-pyridin-2-ylethyl)-N,1-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• 极化性: 39.397778 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0969143
• LogD (pH = 7.4): 2.1091018
• Log P: 2.1092596
• 摩尔折射率: 99.976 cm^3

Provided by Chembridge

• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 0.71
• LOG S: -1.08