3-(4-hydroxyphenyl)-N-[(4-methylphenyl)(pyridin-4-yl)methyl]propanamide

• ChemBase编号: 379623
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: C(NC(=O)CCc1ccc(cc1)O)(c1ccc(cc1)C)c1ccncc1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccncc1)NC(=O)CCc1ccc(cc1)O
• InChI: InChI=1S/C22H22N2O2/c1-16-2-7-18(8-3-16)22(19-12-14-23-15-13-19)24-21(26)11-6-17-4-9-20(25)10-5-17/h2-5,7-10,12-15,22,25H,6,11H2,1H3,(H,24,26)
• InChIKey: CQLXLUHKINWENV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-[(4-methylphenyl)(pyridin-4-yl)methyl]propanamide
• IUPAC传统名: 3-(4-hydroxyphenyl)-N-[(4-methylphenyl)(pyridin-4-yl)methyl]propanamide
• 别名: 3-(4-hydroxyphenyl)-N-[(4-methylphenyl)(pyridin-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.505184
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8668659
• LogD (pH = 7.4): 3.9682548
• Log P: 3.9731932
• 摩尔折射率: 102.4461 cm^3
• 极化性: 39.565254 Å^3
• 极化表面积: 62.22 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: 3
• 质子供体: 2
• Log P: 2.84
• LOG S: -2.27
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6