N'-(4-methylphenyl)-N-[2-(quinolin-8-yloxy)ethyl]propanediamide

• ChemBase编号: 634077
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: C(=O)(CC(=O)NCCOc1c2ncccc2ccc1)Nc1ccc(cc1)C
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1)C)NCCOc1cccc2c1nccc2
• InChI: InChI=1S/C21H21N3O3/c1-15-7-9-17(10-8-15)24-20(26)14-19(25)22-12-13-27-18-6-2-4-16-5-3-11-23-21(16)18/h2-11H,12-14H2,1H3,(H,22,25)(H,24,26)
• InChIKey: XSWYKOQYTWCUFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(4-methylphenyl)-N-[2-(quinolin-8-yloxy)ethyl]propanediamide
• IUPAC传统名: N'-(4-methylphenyl)-N-[2-(quinolin-8-yloxy)ethyl]propanediamide
• 别名: N-(4-methylphenyl)-N'-[2-(quinolin-8-yloxy)ethyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.210393
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8340828
• LogD (pH = 7.4): 2.835031
• Log P: 2.8350437
• 摩尔折射率: 103.4987 cm^3
• 极化性: 40.59729 Å^3
• 极化表面积: 80.32 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: 4
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.58
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 7