N-cyclohexyl-3-(3-hydroxyphenyl)-3-(4-hydroxyphenyl)-N-methylpropanamide

• ChemBase编号: 744029
• 分子式: C22H27NO3
• 平均质量: 353.45468
• 单一同位素质量: 353.19909373
• SMILES: C(=O)(CC(c1cc(O)ccc1)c1ccc(cc1)O)N(C1CCCCC1)C
• Canonical SMILES: Oc1cccc(c1)C(c1ccc(cc1)O)CC(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C22H27NO3/c1-23(18-7-3-2-4-8-18)22(26)15-21(16-10-12-19(24)13-11-16)17-6-5-9-20(25)14-17/h5-6,9-14,18,21,24-25H,2-4,7-8,15H2,1H3
• InChIKey: CNVPAFUFDILZHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-(3-hydroxyphenyl)-3-(4-hydroxyphenyl)-N-methylpropanamide
• IUPAC传统名: N-cyclohexyl-3-(3-hydroxyphenyl)-3-(4-hydroxyphenyl)-N-methylpropanamide
• 别名: N-cyclohexyl-3-(3-hydroxyphenyl)-3-(4-hydroxyphenyl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 9.165839
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.3088417
• LogD (pH = 7.4): 4.301564
• Log P: 4.308935
• 摩尔折射率: 103.2018 cm^3
• 极化性: 40.023666 Å^3
• 极化表面积: 60.77 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: 2
• Log P: 3.43
• LOG S: -4.93
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5