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

• ChemBase编号: 735270
• 分子式: C20H23NO3
• 平均质量: 325.40152
• 单一同位素质量: 325.1677936
• SMILES: C(c1c(O)cccc1)(CC(=O)NC1CCCC1)c1ccc(cc1)O
• Canonical SMILES: O=C(CC(c1ccccc1O)c1ccc(cc1)O)NC1CCCC1
• InChI: InChI=1S/C20H23NO3/c22-16-11-9-14(10-12-16)18(17-7-3-4-8-19(17)23)13-20(24)21-15-5-1-2-6-15/h3-4,7-12,15,18,22-23H,1-2,5-6,13H2,(H,21,24)
• InChIKey: KOUDQHIXORUZEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)propanamide
• IUPAC传统名: N-cyclopentyl-3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)propanamide
• 别名: N-cyclopentyl-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): 3.6405773
• LogD (pH = 7.4): 3.6317565
• Log P: 3.6406906
• 摩尔折射率: 93.7041 cm^3
• 极化性: 36.33784 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: 2.4
• LOG S: -4.65
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5