3-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)formamido]-N-(4-fluoro-3-methylphenyl)propanamide

• ChemBase编号: 779388
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCC(=O)Nc1cc(c(cc1)F)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)F)CCNC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C18H20FN3O3/c1-10-9-13(4-5-14(10)19)22-15(23)6-7-20-17(24)16-11(2)8-12(3)21-18(16)25/h4-5,8-9H,6-7H2,1-3H3,(H,20,24)(H,21,25)(H,22,23)
• InChIKey: HWNFWUQCNDPVRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)formamido]-N-(4-fluoro-3-methylphenyl)propanamide
• IUPAC传统名: 3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)formamido]-N-(4-fluoro-3-methylphenyl)propanamide
• 别名: N-{3-[(4-fluoro-3-methylphenyl)amino]-3-oxopropyl}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.034625
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.2716924
• LogD (pH = 7.4): 1.2716044
• Log P: 1.2716937
• 摩尔折射率: 95.2585 cm^3
• 极化性: 34.470337 Å^3
• 极化表面积: 87.3 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: 3
• Log P: 1.62
• LOG S: -3.1
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 5