2,8-dimethyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]quinoline-4-carboxamide

• ChemBase编号: 760692
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1c(onc1C)C(NC(=O)c1c2c(nc(c1)C)c(ccc2)C)CC
• Canonical SMILES: CCC(c1onc(n1)C)NC(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C18H20N4O2/c1-5-15(18-20-12(4)22-24-18)21-17(23)14-9-11(3)19-16-10(2)7-6-8-13(14)16/h6-9,15H,5H2,1-4H3,(H,21,23)
• InChIKey: IDRWPKPSESJRJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.861956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0795107
• LogD (pH = 7.4): 3.0835268
• Log P: 3.083578
• 摩尔折射率: 91.7851 cm^3
• 极化性: 35.291553 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: 2.92
• LOG S: -4.06
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4