N-(2-methoxyethyl)-1-methyl-2-oxo-N-(pyridin-3-ylmethyl)-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 391555
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)N(Cc1cnccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc(=O)n(c2c1cccc2)C)Cc1cccnc1
• InChI: InChI=1S/C20H21N3O3/c1-22-18-8-4-3-7-16(18)17(12-19(22)24)20(25)23(10-11-26-2)14-15-6-5-9-21-13-15/h3-9,12-13H,10-11,14H2,1-2H3
• InChIKey: BZRSCOOKFATDOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-methyl-2-oxo-N-(pyridin-3-ylmethyl)-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-methyl-2-oxo-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
• 别名: N-(2-methoxyethyl)-1-methyl-2-oxo-N-(pyridin-3-ylmethyl)-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9802677
• LogD (pH = 7.4): 1.0515208
• Log P: 1.0525303
• 摩尔折射率: 99.5091 cm^3
• 极化性: 37.78726 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: 0.78
• LOG S: -1.13
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6