3-(4-chlorophenyl)-N-[2-(4,6-dihydroxypyrimidin-2-yl)ethyl]-3-phenylpropanamide

• ChemBase编号: 688336
• 分子式: C21H20ClN3O3
• 平均质量: 397.8548
• 单一同位素质量: 397.1193192
• SMILES: n1c(nc(cc1O)O)CCNC(=O)CC(c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)CC(=O)NCCc1nc(O)cc(n1)O
• InChI: InChI=1S/C21H20ClN3O3/c22-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)12-19(26)23-11-10-18-24-20(27)13-21(28)25-18/h1-9,13,17H,10-12H2,(H,23,26)(H2,24,25,27,28)
• InChIKey: AZHRCNDRNDLLBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 11.490885
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.662828
• LogD (pH = 7.4): 4.662794
• Log P: 4.6628284
• 摩尔折射率: 108.2097 cm^3
• 极化性: 41.230137 Å^3

Provided by Chembridge

• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 3
• Log P: 1.69
• LOG S: -3.54