N-(2-methoxyethyl)-1-methyl-2-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 414547
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)N(Cc1ncccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc2ccccc2n(c1=O)C)Cc1ccccn1
• InChI: InChI=1S/C20H21N3O3/c1-22-18-9-4-3-7-15(18)13-17(19(22)24)20(25)23(11-12-26-2)14-16-8-5-6-10-21-16/h3-10,13H,11-12,14H2,1-2H3
• InChIKey: RGVSENQIGVWHQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-methyl-2-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-methyl-2-oxo-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide
• 别名: N-(2-methoxyethyl)-1-methyl-2-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2124858
• LogD (pH = 7.4): 1.2299308
• Log P: 1.2301581
• 摩尔折射率: 99.062 cm^3
• 极化性: 37.79346 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 0.82
• LOG S: -1.16
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6