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

• ChemBase编号: 395116
• 分子式: C15H20N4O4
• 平均质量: 320.3437
• 单一同位素质量: 320.14845514
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(Cc1nc(no1)CC)CC
• Canonical SMILES: CCN(C(=O)Cn1cccc(c1=O)OC)Cc1onc(n1)CC
• InChI: InChI=1S/C15H20N4O4/c1-4-12-16-13(23-17-12)9-18(5-2)14(20)10-19-8-6-7-11(22-3)15(19)21/h6-8H,4-5,9-10H2,1-3H3
• InChIKey: CPYLGUHPFSRABV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.20976
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7203818
• LogD (pH = 7.4): 0.72038186
• Log P: 0.72038186
• 摩尔折射率: 85.9164 cm^3
• 极化性: 31.302055 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.22
• LOG S: -3.03
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 7