N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase编号: 370521
• 分子式: C24H24N4O3
• 平均质量: 416.47236
• 单一同位素质量: 416.18484065
• SMILES: c1(nc(on1)CCC(=O)N(Cc1c2c(nccc2)c(cc1)OC)C)c1c(C)cccc1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)CCc1onc(n1)c1ccccc1C)C
• InChI: InChI=1S/C24H24N4O3/c1-16-7-4-5-8-18(16)24-26-21(31-27-24)12-13-22(29)28(2)15-17-10-11-20(30-3)23-19(17)9-6-14-25-23/h4-11,14H,12-13,15H2,1-3H3
• InChIKey: YPGYBTWFAWWAIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0148225
• LogD (pH = 7.4): 4.0152507
• Log P: 4.015256
• 摩尔折射率: 129.0731 cm^3
• 极化性: 46.62595 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.51
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 7