N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2,3,6-trimethylquinoline-4-carboxamide

• ChemBase编号: 486127
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(c2c(nc(c1C)C)ccc(c2)C)C(=O)NCc1nnc(o1)CC
• Canonical SMILES: CCc1nnc(o1)CNC(=O)c1c(C)c(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C18H20N4O2/c1-5-15-21-22-16(24-15)9-19-18(23)17-11(3)12(4)20-14-7-6-10(2)8-13(14)17/h6-8H,5,9H2,1-4H3,(H,19,23)
• InChIKey: AQSGFUFUUKTFDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2,3,6-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2,3,6-trimethylquinoline-4-carboxamide
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2,3,6-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.072159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9532739
• LogD (pH = 7.4): 1.9659456
• Log P: 1.9661096
• 摩尔折射率: 92.5611 cm^3
• 极化性: 35.212788 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