N-methyl-N-(1,2-oxazol-5-ylmethyl)-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 696490
• 分子式: C17H15N3O3
• 平均质量: 309.3193
• 单一同位素质量: 309.11134136
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)N(Cc1oncc1)C
• Canonical SMILES: CN(C(=O)c1ccc([nH]c1=O)c1ccccc1)Cc1ccno1
• InChI: InChI=1S/C17H15N3O3/c1-20(11-13-9-10-18-23-13)17(22)14-7-8-15(19-16(14)21)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,21)
• InChIKey: SMQHKPRILQZUIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,2-oxazol-5-ylmethyl)-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-methyl-N-(1,2-oxazol-5-ylmethyl)-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
• 别名: N-(5-isoxazolylmethyl)-N-methyl-2-oxo-6-phenyl-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.109122
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5514288
• LogD (pH = 7.4): 0.55068773
• Log P: 0.5514387
• 摩尔折射率: 87.3504 cm^3
• 极化性: 31.926004 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: 0.17
• LOG S: -2.91
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 4