N-cycloheptyl-3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)propanamide

• ChemBase编号: 847958
• 分子式: C22H27NO3
• 平均质量: 353.45468
• 单一同位素质量: 353.19909373
• SMILES: C(c1c(O)cccc1)(CC(=O)NC1CCCCCC1)c1ccc(cc1)O
• Canonical SMILES: O=C(CC(c1ccccc1O)c1ccc(cc1)O)NC1CCCCCC1
• InChI: InChI=1S/C22H27NO3/c24-18-13-11-16(12-14-18)20(19-9-5-6-10-21(19)25)15-22(26)23-17-7-3-1-2-4-8-17/h5-6,9-14,17,20,24-25H,1-4,7-8,15H2,(H,23,26)
• InChIKey: FLGAJIIGXBKMTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.081778
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.5297146
• LogD (pH = 7.4): 4.520894
• Log P: 4.529828
• 摩尔折射率: 102.9061 cm^3
• 极化性: 40.023827 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: -5.07
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5