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

• ChemBase编号: 557966
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(nonc1C)OCCNC(=O)c1c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCCOc1nonc1C
• InChI: InChI=1S/C18H20N4O3/c1-4-13-5-6-16-14(10-13)15(9-11(2)20-16)17(23)19-7-8-24-18-12(3)21-25-22-18/h5-6,9-10H,4,7-8H2,1-3H3,(H,19,23)
• InChIKey: LEWULDLLXANHNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.247841
• LogD (pH = 7.4): 2.2532306
• Log P: 2.2532997
• 摩尔折射率: 94.0159 cm^3
• 极化性: 35.984814 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: 2.79
• LOG S: -4.07
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6