N-methyl-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-(quinolin-5-ylmethyl)propanamide

• ChemBase编号: 472575
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: n1(c(=O)cccc1C)CCC(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc2c1cccn2)C)CCn1c(C)cccc1=O
• InChI: InChI=1S/C20H21N3O2/c1-15-6-3-10-20(25)23(15)13-11-19(24)22(2)14-16-7-4-9-18-17(16)8-5-12-21-18/h3-10,12H,11,13-14H2,1-2H3
• InChIKey: WALIJACZRPLBPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-(quinolin-5-ylmethyl)propanamide
• IUPAC传统名: N-methyl-3-(2-methyl-6-oxopyridin-1-yl)-N-(quinolin-5-ylmethyl)propanamide
• 别名: N-methyl-3-(6-methyl-2-oxo-1(2H)-pyridinyl)-N-(5-quinolinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6620588
• LogD (pH = 7.4): 1.6799111
• Log P: 1.6801441
• 摩尔折射率: 99.6946 cm^3
• 极化性: 38.415928 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.83
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5