N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2,7,8-trimethylquinoline-4-carboxamide

• ChemBase编号: 530815
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c12c(c(C(=O)NCc3nnc(o3)CC)cc(n1)C)ccc(c2C)C
• Canonical SMILES: CCc1nnc(o1)CNC(=O)c1cc(C)nc2c1ccc(c2C)C
• InChI: InChI=1S/C18H20N4O2/c1-5-15-21-22-16(24-15)9-19-18(23)14-8-11(3)20-17-12(4)10(2)6-7-13(14)17/h6-8H,5,9H2,1-4H3,(H,19,23)
• InChIKey: XLZPVJSBTHRLBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2,7,8-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2,7,8-trimethylquinoline-4-carboxamide
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2,7,8-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.864775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9562614
• LogD (pH = 7.4): 1.9659842
• Log P: 1.9661096
• 摩尔折射率: 92.5611 cm^3
• 极化性: 35.21333 Å^3
• 极化表面积: 80.91 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: 1
• Log P: 2.56
• LOG S: -3.75
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4