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

• ChemBase编号: 335558
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(nonc1C)OCCNC(=O)c1c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NCCOc1nonc1C
• InChI: InChI=1S/C17H18N4O3/c1-10-4-5-15-13(8-10)14(9-11(2)19-15)16(22)18-6-7-23-17-12(3)20-24-21-17/h4-5,8-9H,6-7H2,1-3H3,(H,18,22)
• InChIKey: VOUGXKDMRWLTJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.192684
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8031099
• LogD (pH = 7.4): 1.8086598
• Log P: 1.808731
• 摩尔折射率: 89.4149 cm^3
• 极化性: 34.147793 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: 2.26
• LOG S: -3.51
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 5