2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase编号: 646886
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C19H19N3O4/c1-21(18(23)13-22-10-6-9-17(25-2)19(22)24)12-15-11-16(20-26-15)14-7-4-3-5-8-14/h3-11H,12-13H2,1-2H3
• InChIKey: KYWPXZOMWJLRLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(3-methoxy-2-oxopyridin-1-yl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: 2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methyl-N-[(3-phenylisoxazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.257227
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2670288
• LogD (pH = 7.4): 1.2670292
• Log P: 1.2670292
• 摩尔折射率: 98.0571 cm^3
• 极化性: 37.575592 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.5
• LOG S: -2.2
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 6