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

• ChemBase编号: 471968
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(Cc1noc(c1)C1CC1)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(Cc1noc(c1)C1CC1)C
• InChI: InChI=1S/C16H19N3O4/c1-18(9-12-8-14(23-17-12)11-5-6-11)15(20)10-19-7-3-4-13(22-2)16(19)21/h3-4,7-8,11H,5-6,9-10H2,1-2H3
• InChIKey: MZALSUHYVLFICJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.262028
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.018754018
• LogD (pH = 7.4): 0.018754872
• Log P: 0.018754883
• 摩尔折射率: 85.2363 cm^3
• 极化性: 31.419079 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: -0.05
• LOG S: -2.78
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 6