3-(4-hydroxyphenyl)-N-methyl-N-(quinolin-5-ylmethyl)benzamide

• ChemBase编号: 682854
• 分子式: C24H20N2O2
• 平均质量: 368.4278
• 单一同位素质量: 368.15247789
• SMILES: C(=O)(N(Cc1c2c(nccc2)ccc1)C)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: Oc1ccc(cc1)c1cccc(c1)C(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C24H20N2O2/c1-26(16-20-7-3-9-23-22(20)8-4-14-25-23)24(28)19-6-2-5-18(15-19)17-10-12-21(27)13-11-17/h2-15,27H,16H2,1H3
• InChIKey: GOJYEICADLRFQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-methyl-N-(quinolin-5-ylmethyl)benzamide
• IUPAC传统名: 3-(4-hydroxyphenyl)-N-methyl-N-(quinolin-5-ylmethyl)benzamide
• 别名: 4'-hydroxy-N-methyl-N-(quinolin-5-ylmethyl)biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.861731
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.478924
• LogD (pH = 7.4): 4.4953046
• Log P: 4.497026
• 摩尔折射率: 110.5808 cm^3
• 极化性: 44.71403 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.01
• LOG S: -4.73
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4