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

• ChemBase编号: 722587
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(nnc(o1)C)C(NC(=O)c1c2c(nc(c1)C)c(c(cc2)C)C)C
• Canonical SMILES: Cc1nnc(o1)C(NC(=O)c1cc(C)nc2c1ccc(c2C)C)C
• InChI: InChI=1S/C18H20N4O2/c1-9-6-7-14-15(8-10(2)19-16(14)11(9)3)17(23)20-12(4)18-22-21-13(5)24-18/h6-8,12H,1-5H3,(H,20,23)
• InChIKey: SMGGDJJISRXHIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.964395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8246158
• LogD (pH = 7.4): 1.8342142
• Log P: 1.8343381
• 摩尔折射率: 92.4281 cm^3
• 极化性: 35.213478 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.6
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 3