N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2,8-dimethylquinoline-4-carboxamide

• ChemBase编号: 374771
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: n1c(noc1CCNC(=O)c1c2c(nc(c1)C)c(ccc2)C)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C18H20N4O3/c1-11-5-4-6-13-14(9-12(2)20-17(11)13)18(23)19-8-7-16-21-15(10-24-3)22-25-16/h4-6,9H,7-8,10H2,1-3H3,(H,19,23)
• InChIKey: NLKKEXAICNBWSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2,8-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2,8-dimethylquinoline-4-carboxamide
• 别名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2,8-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.265289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0228128
• LogD (pH = 7.4): 2.02703
• Log P: 2.0270839
• 摩尔折射率: 93.92 cm^3
• 极化性: 36.069645 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