3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)-N-(1-phenylcyclopropyl)propanamide

• ChemBase编号: 846936
• 分子式: C24H23NO3
• 平均质量: 373.44432
• 单一同位素质量: 373.1677936
• SMILES: C1(NC(=O)CC(c2c(O)cccc2)c2ccc(cc2)O)(CC1)c1ccccc1
• Canonical SMILES: O=C(NC1(CC1)c1ccccc1)CC(c1ccccc1O)c1ccc(cc1)O
• InChI: InChI=1S/C24H23NO3/c26-19-12-10-17(11-13-19)21(20-8-4-5-9-22(20)27)16-23(28)25-24(14-15-24)18-6-2-1-3-7-18/h1-13,21,26-27H,14-16H2,(H,25,28)
• InChIKey: OLRZKOKZRLCHIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)-N-(1-phenylcyclopropyl)propanamide
• IUPAC传统名: 3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)-N-(1-phenylcyclopropyl)propanamide
• 别名: 3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)-N-(1-phenylcyclopropyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.081769
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.399682
• LogD (pH = 7.4): 4.390861
• Log P: 4.399795
• 摩尔折射率: 109.0043 cm^3
• 极化性: 42.25584 Å^3
• 极化表面积: 69.56 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: 3
• Log P: 3.29
• LOG S: -5.25
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6