3-(2-hydroxy-3,4-dimethylphenyl)-3-phenyl-N-(1-phenylpropan-2-yl)propanamide

• ChemBase编号: 180924
• 分子式: C26H29NO2
• 平均质量: 387.51396
• 单一同位素质量: 387.21982917
• SMILES: c1(c(c(c(cc1)C)C)O)C(CC(=O)NC(Cc1ccccc1)C)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccc(c(c1O)C)C)c1ccccc1)NC(Cc1ccccc1)C
• InChI: InChI=1S/C26H29NO2/c1-18-14-15-23(26(29)20(18)3)24(22-12-8-5-9-13-22)17-25(28)27-19(2)16-21-10-6-4-7-11-21/h4-15,19,24,29H,16-17H2,1-3H3,(H,27,28)
• InChIKey: JTDNBHFWYNTDGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-3,4-dimethylphenyl)-3-phenyl-N-(1-phenylpropan-2-yl)propanamide
• IUPAC传统名: 3-(2-hydroxy-3,4-dimethylphenyl)-3-phenyl-N-(1-phenylpropan-2-yl)propanamide

登记号

• PubChem SID: 164236834
• PubChem CID: 3438661

理论计算性质

• Acid pKa: 9.763861
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 6.0460825
• LogD (pH = 7.4): 6.0442414
• Log P: 6.046106
• 摩尔折射率: 119.1788 cm^3
• 极化性: 45.95229 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7
• 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