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

• ChemBase编号: 737102
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: n1c(onc1CC(C)C)C(NC(=O)c1c2c(nc(c1)C)cc(cc2)Cl)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1cc(C)nc2c1ccc(c2)Cl)C)C
• InChI: InChI=1S/C19H21ClN4O2/c1-10(2)7-17-23-19(26-24-17)12(4)22-18(25)15-8-11(3)21-16-9-13(20)5-6-14(15)16/h5-6,8-10,12H,7H2,1-4H3,(H,22,25)
• InChIKey: OUZDXUGRZBMXAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-2-methyl-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}quinoline-4-carboxamide
• IUPAC传统名: 7-chloro-2-methyl-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}quinoline-4-carboxamide
• 别名: 7-chloro-N-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]-2-methylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.641779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0312886
• LogD (pH = 7.4): 4.031883
• Log P: 4.0318904
• 摩尔折射率: 100.8012 cm^3
• 极化性: 39.088932 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 3.62
• LOG S: -5.01
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5