N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-2,6-dimethylquinoline-4-carboxamide

• ChemBase编号: 397071
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: n1c(noc1CCOC)CNC(=O)c1c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: COCCc1onc(n1)CNC(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C18H20N4O3/c1-11-4-5-15-13(8-11)14(9-12(2)20-15)18(23)19-10-16-21-17(25-22-16)6-7-24-3/h4-5,8-9H,6-7,10H2,1-3H3,(H,19,23)
• InChIKey: FPZPTETWUKUEMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-2,6-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-2,6-dimethylquinoline-4-carboxamide
• 别名: N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-2,6-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.7780485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0216
• LogD (pH = 7.4): 2.0270145
• Log P: 2.0270839
• 摩尔折射率: 93.92 cm^3
• 极化性: 35.991997 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.03
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6