N-ethyl-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

• ChemBase编号: 781011
• 分子式: C14H18N4O4
• 平均质量: 306.31712
• 单一同位素质量: 306.13280508
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(Cc1nc(on1)C)CC
• Canonical SMILES: CCN(C(=O)Cn1cccc(c1=O)OC)Cc1noc(n1)C
• InChI: InChI=1S/C14H18N4O4/c1-4-17(8-12-15-10(2)22-16-12)13(19)9-18-7-5-6-11(21-3)14(18)20/h5-7H,4,8-9H2,1-3H3
• InChIKey: DIPXCGQUHRZWQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• IUPAC传统名: N-ethyl-2-(3-methoxy-2-oxopyridin-1-yl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• 别名: N-ethyl-2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.214773
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.07141191
• LogD (pH = 7.4): 0.071411915
• Log P: 0.071411915
• 摩尔折射率: 81.2895 cm^3
• 极化性: 29.477797 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: -0.31
• LOG S: -2.48
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 6