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

• ChemBase编号: 754680
• 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(Cc1noc(c1)c1ccccc1)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(Cc1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C19H19N3O4/c1-21(18(23)13-22-10-6-9-16(25-2)19(22)24)12-15-11-17(26-20-15)14-7-4-3-5-8-14/h3-11H,12-13H2,1-2H3
• InChIKey: LNPWFUSEQMSMCW-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-[(5-phenyl-1,2-oxazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-(3-methoxy-2-oxopyridin-1-yl)-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]acetamide
• 别名: 2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methyl-N-[(5-phenylisoxazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.262026
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9626502
• LogD (pH = 7.4): 0.9626507
• Log P: 0.9626507
• 摩尔折射率: 97.9069 cm^3
• 极化性: 37.57886 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: 0.8
• LOG S: -2.46
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 6