N-{[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl}-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 563613
• 分子式: C19H18FN3O3
• 平均质量: 355.3629232
• 单一同位素质量: 355.13321967
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)NCc1cc(no1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc(c1)CNC(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C19H18FN3O3/c1-11-7-12(2)23(3)19(25)17(11)18(24)21-10-15-9-16(22-26-15)13-5-4-6-14(20)8-13/h4-9H,10H2,1-3H3,(H,21,24)
• InChIKey: XPIHXLBJYAAAGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl}-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl}-1,4,6-trimethyl-2-oxopyridine-3-carboxamide
• 别名: N-{[3-(3-fluorophenyl)isoxazol-5-yl]methyl}-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.397343
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8747452
• LogD (pH = 7.4): 1.8747419
• Log P: 1.8747457
• 摩尔折射率: 96.749 cm^3
• 极化性: 36.553528 Å^3
• 极化表面积: 75.44 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: 1.22
• LOG S: -2.83
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 4