5-methoxy-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,3-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 437271
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(C(=O)N(C(c2ncccc2)COC)C)[nH]c2c(c1C)cc(cc2)OC
• Canonical SMILES: COCC(N(C(=O)c1[nH]c2c(c1C)cc(cc2)OC)C)c1ccccn1
• InChI: InChI=1S/C20H23N3O3/c1-13-15-11-14(26-4)8-9-16(15)22-19(13)20(24)23(2)18(12-25-3)17-7-5-6-10-21-17/h5-11,18,22H,12H2,1-4H3
• InChIKey: HSINPKYKMYVALD-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,3-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,3-dimethyl-1H-indole-2-carboxamide
• 别名: 5-methoxy-N-(2-methoxy-1-pyridin-2-ylethyl)-N,3-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.780854
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3866594
• LogD (pH = 7.4): 2.3988469
• Log P: 2.399005
• 摩尔折射率: 100.1205 cm^3
• 极化性: 39.401344 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -1.14
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6