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

• ChemBase编号: 716022
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: C(c1c(O)cccc1)(c1cc(O)ccc1)CC(=O)NC1CCCCC1
• Canonical SMILES: O=C(CC(c1ccccc1O)c1cccc(c1)O)NC1CCCCC1
• InChI: InChI=1S/C21H25NO3/c23-17-10-6-7-15(13-17)19(18-11-4-5-12-20(18)24)14-21(25)22-16-8-2-1-3-9-16/h4-7,10-13,16,19,23-24H,1-3,8-9,14H2,(H,22,25)
• InChIKey: HIHBUXHTWXOKOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)propanamide
• IUPAC传统名: N-cyclohexyl-3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)propanamide
• 别名: N-cyclohexyl-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): 4.0851398
• LogD (pH = 7.4): 4.075832
• Log P: 4.085259
• 摩尔折射率: 98.3051 cm^3
• 极化性: 38.180683 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: 2.95
• LOG S: -4.56
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5