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

• ChemBase编号: 777031
• 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)c2cc(O)ccc2)(CC1)c1ccccc1
• Canonical SMILES: Oc1cccc(c1)C(c1ccccc1O)CC(=O)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C24H23NO3/c26-19-10-6-7-17(15-19)21(20-11-4-5-12-22(20)27)16-23(28)25-24(13-14-24)18-8-2-1-3-9-18/h1-12,15,21,26-27H,13-14,16H2,(H,25,28)
• InChIKey: LUWAIGWLWIRBNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.058342
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.399676
• LogD (pH = 7.4): 4.3903675
• Log P: 4.399795
• 摩尔折射率: 109.0043 cm^3
• 极化性: 42.255867 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: -5.26
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6