3-(4-hydroxyphenyl)-N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-2-phenylpropanamide

• ChemBase编号: 471722
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: C(=O)(C(Cc1ccc(cc1)O)c1ccccc1)NCCc1cc(ncn1)O
• Canonical SMILES: Oc1ccc(cc1)CC(c1ccccc1)C(=O)NCCc1ncnc(c1)O
• InChI: InChI=1S/C21H21N3O3/c25-18-8-6-15(7-9-18)12-19(16-4-2-1-3-5-16)21(27)22-11-10-17-13-20(26)24-14-23-17/h1-9,13-14,19,25H,10-12H2,(H,22,27)(H,23,24,26)
• InChIKey: GQUHYMSKEDIMOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-2-phenylpropanamide
• IUPAC传统名: 3-(4-hydroxyphenyl)-N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-2-phenylpropanamide
• 别名: 3-(4-hydroxyphenyl)-N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-2-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 9.502202
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.255815
• LogD (pH = 7.4): 3.252462
• Log P: 3.2558608
• 摩尔折射率: 103.0844 cm^3
• 极化性: 39.348896 Å^3
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.67
• LOG S: -1.84
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 7