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

• ChemBase编号: 572860
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N(Cc1nc(on1)C)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C)C)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C17H18N4O3/c1-11-8-15(22)13-6-4-5-7-14(13)21(11)10-17(23)20(3)9-16-18-12(2)24-19-16/h4-8H,9-10H2,1-3H3
• InChIKey: NNUASBFVAVSEDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.973093
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.340378
• LogD (pH = 7.4): 1.3403791
• Log P: 1.3403791
• 摩尔折射率: 91.9529 cm^3
• 极化性: 32.99489 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.43
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 4