N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-5-propyl-1,3,4-oxadiazole-2-carboxamide

• ChemBase编号: 322364
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(nnc(o1)CCC)C(=O)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: CCCc1nnc(o1)C(=O)N(Cc1ccc(c2c1cccn2)OC)C
• InChI: InChI=1S/C18H20N4O3/c1-4-6-15-20-21-17(25-15)18(23)22(2)11-12-8-9-14(24-3)16-13(12)7-5-10-19-16/h5,7-10H,4,6,11H2,1-3H3
• InChIKey: CFCQVOMZAUHHHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-5-propyl-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-5-propyl-1,3,4-oxadiazole-2-carboxamide
• 别名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-5-propyl-1,3,4-oxadiazole-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6224133
• LogD (pH = 7.4): 1.6228431
• Log P: 1.6228486
• 摩尔折射率: 93.9983 cm^3
• 极化性: 36.143784 Å^3
• 极化表面积: 81.35 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: 0
• Log P: 1.63
• LOG S: -3.07
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6