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

• ChemBase编号: 696156
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(c2c(nc(c1C)C)ccc(c2)C)C(=O)NCCOc1nonc1C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)NCCOc1nonc1C)c(c(n2)C)C
• InChI: InChI=1S/C18H20N4O3/c1-10-5-6-15-14(9-10)16(11(2)12(3)20-15)17(23)19-7-8-24-18-13(4)21-25-22-18/h5-6,9H,7-8H2,1-4H3,(H,19,23)
• InChIKey: CZCNNDIAQWPCCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.493907
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.308967
• LogD (pH = 7.4): 2.3219838
• Log P: 2.3221524
• 摩尔折射率: 94.4561 cm^3
• 极化性: 35.908924 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: 2.72
• LOG S: -4.0
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 5