2-methoxy-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 791952
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(C(=O)N(Cc2ncccc2)CCOC)c2c(nc(c1)OC)cccc2
• Canonical SMILES: COCCN(C(=O)c1cc(OC)nc2c1cccc2)Cc1ccccn1
• InChI: InChI=1S/C20H21N3O3/c1-25-12-11-23(14-15-7-5-6-10-21-15)20(24)17-13-19(26-2)22-18-9-4-3-8-16(17)18/h3-10,13H,11-12,14H2,1-2H3
• InChIKey: WZEPGUFHRFCCFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: 2-methoxy-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide
• 别名: 2-methoxy-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3892965
• LogD (pH = 7.4): 2.4067488
• Log P: 2.4069762
• 摩尔折射率: 98.6048 cm^3
• 极化性: 39.05022 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.14
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 7