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

• ChemBase编号: 743822
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N(Cc1nnc(o1)CC)CC
• Canonical SMILES: CCN(C(=O)Cn1c(C)cc(=O)c2c1cccc2)Cc1nnc(o1)CC
• InChI: InChI=1S/C19H22N4O3/c1-4-17-20-21-18(26-17)11-22(5-2)19(25)12-23-13(3)10-16(24)14-8-6-7-9-15(14)23/h6-10H,4-5,11-12H2,1-3H3
• InChIKey: RLIYCZVEYUKBDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.968012
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0658146
• LogD (pH = 7.4): 1.0658157
• Log P: 1.0658157
• 摩尔折射率: 101.4542 cm^3
• 极化性: 36.66217 Å^3
• 极化表面积: 79.54 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: 2.06
• LOG S: -3.54
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 6