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

• ChemBase编号: 728837
• 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)c(Cl)ccc2)C
• Canonical SMILES: CC(c1onc(n1)CC(C)C)NC(=O)c1cc(C)nc2c1cccc2Cl
• InChI: InChI=1S/C19H21ClN4O2/c1-10(2)8-16-23-19(26-24-16)12(4)22-18(25)14-9-11(3)21-17-13(14)6-5-7-15(17)20/h5-7,9-10,12H,8H2,1-4H3,(H,22,25)
• InChIKey: MYALSVAKSSBXLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-methyl-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}quinoline-4-carboxamide
• IUPAC传统名: 8-chloro-2-methyl-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}quinoline-4-carboxamide
• 别名: 8-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: 14.632639
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0317736
• LogD (pH = 7.4): 4.031889
• Log P: 4.0318904
• 摩尔折射率: 100.8012 cm^3
• 极化性: 39.110134 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: 3.11
• LOG S: -4.57
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5