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

• ChemBase编号: 354692
• 分子式: C14H17N3O4
• 平均质量: 291.30248
• 单一同位素质量: 291.12190604
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(C(c1nocc1)C)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C14H17N3O4/c1-10(11-6-8-21-15-11)16(2)13(18)9-17-7-4-5-12(20-3)14(17)19/h4-8,10H,9H2,1-3H3
• InChIKey: AXRGJRZTNNPAKT-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-[1-(1,2-oxazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(3-methoxy-2-oxopyridin-1-yl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
• 别名: N-(1-isoxazol-3-ylethyl)-2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.231337
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.035811618
• LogD (pH = 7.4): -0.035811517
• Log P: -0.035811517
• 摩尔折射率: 77.3871 cm^3
• 极化性: 28.549385 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: -0.76
• LOG S: -1.99
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 5