N-ethyl-N-(2-hydroxy-3-phenoxypropyl)-3-(4-hydroxyphenyl)benzamide

• ChemBase编号: 758500
• 分子式: C24H25NO4
• 平均质量: 391.4596
• 单一同位素质量: 391.17835829
• SMILES: C(=O)(N(CC(COc1ccccc1)O)CC)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)c1ccc(cc1)O)CC(COc1ccccc1)O
• InChI: InChI=1S/C24H25NO4/c1-2-25(16-22(27)17-29-23-9-4-3-5-10-23)24(28)20-8-6-7-19(15-20)18-11-13-21(26)14-12-18/h3-15,22,26-27H,2,16-17H2,1H3
• InChIKey: BTDBQQQZDLKFIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(2-hydroxy-3-phenoxypropyl)-3-(4-hydroxyphenyl)benzamide
• IUPAC传统名: N-ethyl-N-(2-hydroxy-3-phenoxypropyl)-3-(4-hydroxyphenyl)benzamide
• 别名: N-ethyl-4'-hydroxy-N-(2-hydroxy-3-phenoxypropyl)biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.861699
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.985402
• LogD (pH = 7.4): 3.9839323
• Log P: 3.985421
• 摩尔折射率: 113.3102 cm^3
• 极化性: 44.820206 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.35
• LOG S: -4.33
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 8