4-fluoro-N-(2-{[1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridin-3-yl]formamido}ethyl)benzamide

• ChemBase编号: 609203
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)NCCNC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCNC(=O)c1ccc(n(c1=O)C)C(C)C
• InChI: InChI=1S/C19H22FN3O3/c1-12(2)16-9-8-15(19(26)23(16)3)18(25)22-11-10-21-17(24)13-4-6-14(20)7-5-13/h4-9,12H,10-11H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: BXUPWLYPGZWJET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-(2-{[1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridin-3-yl]formamido}ethyl)benzamide
• IUPAC传统名: 4-fluoro-N-{2-[(6-isopropyl-1-methyl-2-oxopyridin-3-yl)formamido]ethyl}benzamide
• 别名: N-{2-[(4-fluorobenzoyl)amino]ethyl}-6-isopropyl-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.3528216
• Log P: 1.3528216
• 摩尔折射率: 98.8304 cm^3
• 极化性: 36.1753 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.281352
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3528212

Provided by Chembridge

• Log P: 1.73
• LOG S: -3.3
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2