N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 416527
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(C(=O)N(Cc2c(c(c(cn2)C)OC)C)C)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: COc1c(C)cnc(c1C)CN(C(=O)c1cc(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C20H21N3O3/c1-12-10-21-17(13(2)19(12)26-4)11-23(3)20(25)15-9-18(24)22-16-8-6-5-7-14(15)16/h5-10H,11H2,1-4H3,(H,22,24)
• InChIKey: NLDPZCBUHXLGDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N-methyl-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.376844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2355057
• LogD (pH = 7.4): 2.1292052
• Log P: 2.186083
• 摩尔折射率: 101.3731 cm^3
• 极化性: 37.620842 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.18
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4