N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methylacetamide

• ChemBase编号: 789565
• 分子式: C15H19N3O4
• 平均质量: 305.32906
• 单一同位素质量: 305.1375561
• SMILES: c1(CN(C(=O)Cn2c(=O)c(ccc2)OC)C)c(onc1C)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(Cc1c(C)noc1C)C
• InChI: InChI=1S/C15H19N3O4/c1-10-12(11(2)22-16-10)8-17(3)14(19)9-18-7-5-6-13(21-4)15(18)20/h5-7H,8-9H2,1-4H3
• InChIKey: KWPKQGPNVGVHLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methylacetamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(3-methoxy-2-oxopyridin-1-yl)-N-methylacetamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.277033
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3551587
• LogD (pH = 7.4): -0.3551167
• Log P: -0.35511616
• 摩尔折射率: 83.1566 cm^3
• 极化性: 30.227205 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.18
• LOG S: -2.58
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 5