3-(2-hydroxy-3,4-dimethylphenyl)-3-phenyl-N-(4-phenylbutan-2-yl)propanamide

• ChemBase编号: 182964
• 分子式: C27H31NO2
• 平均质量: 401.54054
• 单一同位素质量: 401.23547924
• SMILES: c1(c(c(c(cc1)C)C)O)C(CC(=O)NC(CCc1ccccc1)C)c1ccccc1
• Canonical SMILES: CC(NC(=O)CC(c1ccc(c(c1O)C)C)c1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C27H31NO2/c1-19-14-17-24(27(30)21(19)3)25(23-12-8-5-9-13-23)18-26(29)28-20(2)15-16-22-10-6-4-7-11-22/h4-14,17,20,25,30H,15-16,18H2,1-3H3,(H,28,29)
• InChIKey: MCNPFDTVKKNCNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-3,4-dimethylphenyl)-3-phenyl-N-(4-phenylbutan-2-yl)propanamide
• IUPAC传统名: 3-(2-hydroxy-3,4-dimethylphenyl)-3-phenyl-N-(4-phenylbutan-2-yl)propanamide

登记号

• PubChem SID: 164238874
• PubChem CID: 3796289

理论计算性质

• Acid pKa: 9.763861
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 6.4906507
• LogD (pH = 7.4): 6.48881
• Log P: 6.490675
• 摩尔折射率: 123.7798 cm^3
• 极化性: 47.798702 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds