6-ethyl-2-methyl-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}quinoline-4-carboxamide

• ChemBase编号: 782992
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1c(onc1CNC(=O)c1c2c(nc(c1)C)ccc(c2)CC)C1OCCC1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C20H22N4O3/c1-3-13-6-7-16-14(10-13)15(9-12(2)22-16)19(25)21-11-18-23-20(27-24-18)17-5-4-8-26-17/h6-7,9-10,17H,3-5,8,11H2,1-2H3,(H,21,25)
• InChIKey: NSPHLEDYPZZCFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}quinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-2-methyl-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}quinoline-4-carboxamide
• 别名: 6-ethyl-2-methyl-N-{[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]methyl}-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.744535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8010025
• LogD (pH = 7.4): 2.8062606
• Log P: 2.806328
• 摩尔折射率: 101.1079 cm^3
• 极化性: 39.019695 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.39
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 5