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

• ChemBase编号: 828712
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n1c(nc(cc1O)O)CCNC(=O)CC(c1c(C)cccc1)c1ccccc1
• Canonical SMILES: Oc1cc(O)nc(n1)CCNC(=O)CC(c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C22H23N3O3/c1-15-7-5-6-10-17(15)18(16-8-3-2-4-9-16)13-20(26)23-12-11-19-24-21(27)14-22(28)25-19/h2-10,14,18H,11-13H2,1H3,(H,23,26)(H2,24,25,27,28)
• InChIKey: CHJPHGUXIXHLLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.491235
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.598447
• LogD (pH = 7.4): 4.598413
• Log P: 4.5984473
• 摩尔折射率: 108.4461 cm^3
• 极化性: 41.116104 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: 1.55
• LOG S: -3.28
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 7