N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2,6,8-trimethylquinoline-4-carboxamide

• ChemBase编号: 343160
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c12c(nc(cc1C(=O)NCc1nnc(o1)CC)C)c(cc(c2)C)C
• Canonical SMILES: CCc1nnc(o1)CNC(=O)c1cc(C)nc2c1cc(C)cc2C
• InChI: InChI=1S/C18H20N4O2/c1-5-15-21-22-16(24-15)9-19-18(23)14-8-12(4)20-17-11(3)6-10(2)7-13(14)17/h6-8H,5,9H2,1-4H3,(H,19,23)
• InChIKey: RFVLJDFJVQGSCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2,6,8-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2,6,8-trimethylquinoline-4-carboxamide
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2,6,8-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 1.9606906
• LogD (pH = 7.4): 1.966041
• Log P: 1.9661096
• 摩尔折射率: 92.5611 cm^3
• 极化性: 35.213528 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
• Acid pKa: 14.936333
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• 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
• 质子受体: 5
• 质子供体: 1