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

• ChemBase编号: 499257
• 分子式: C17H14ClN3O3
• 平均质量: 343.76436
• 单一同位素质量: 343.072369
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NCc1cc(no1)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)NCc1onc(c1)c1ccccc1Cl
• InChI: InChI=1S/C17H14ClN3O3/c1-21-10-11(6-7-16(21)22)17(23)19-9-12-8-15(20-24-12)13-4-2-3-5-14(13)18/h2-8,10H,9H2,1H3,(H,19,23)
• InChIKey: SZJQJVFKUOPKHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.141174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7384646
• LogD (pH = 7.4): 1.7384652
• Log P: 1.7384653
• 摩尔折射率: 91.1612 cm^3
• 极化性: 35.093758 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: 1.66
• LOG S: -3.12
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 4