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

• ChemBase编号: 735467
• 分子式: C20H23NO3
• 平均质量: 325.40152
• 单一同位素质量: 325.1677936
• SMILES: C(c1c(O)cccc1)(c1cc(O)ccc1)CC(=O)NC1CCCC1
• Canonical SMILES: O=C(CC(c1ccccc1O)c1cccc(c1)O)NC1CCCC1
• InChI: InChI=1S/C20H23NO3/c22-16-9-5-6-14(12-16)18(17-10-3-4-11-19(17)23)13-20(24)21-15-7-1-2-8-15/h3-6,9-12,15,18,22-23H,1-2,7-8,13H2,(H,21,24)
• InChIKey: LUUQXBJNMQQFLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)propanamide
• IUPAC传统名: N-cyclopentyl-3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)propanamide
• 别名: N-cyclopentyl-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): 3.640571
• LogD (pH = 7.4): 3.631263
• Log P: 3.6406906
• 摩尔折射率: 93.7041 cm^3
• 极化性: 36.337868 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: -4.48
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5