N-cycloheptyl-3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)propanamide

• ChemBase编号: 759301
• 分子式: C22H27NO3
• 平均质量: 353.45468
• 单一同位素质量: 353.19909373
• SMILES: C(c1c(O)cccc1)(c1cc(O)ccc1)CC(=O)NC1CCCCCC1
• Canonical SMILES: O=C(CC(c1ccccc1O)c1cccc(c1)O)NC1CCCCCC1
• InChI: InChI=1S/C22H27NO3/c24-18-11-7-8-16(14-18)20(19-12-5-6-13-21(19)25)15-22(26)23-17-9-3-1-2-4-10-17/h5-8,11-14,17,20,24-25H,1-4,9-10,15H2,(H,23,26)
• InChIKey: QJHCINURZZXWEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.058349
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.5297084
• LogD (pH = 7.4): 4.5204005
• Log P: 4.529828
• 摩尔折射率: 102.9061 cm^3
• 极化性: 40.023853 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.51
• LOG S: -4.98
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5