3-(2-chlorophenyl)-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-phenylpropanamide

• ChemBase编号: 652127
• 分子式: C22H22ClN3O2
• 平均质量: 395.88198
• 单一同位素质量: 395.14005464
• SMILES: n1c(cc(nc1C)CCNC(=O)CC(c1c(Cl)cccc1)c1ccccc1)O
• Canonical SMILES: Oc1cc(CCNC(=O)CC(c2ccccc2Cl)c2ccccc2)nc(n1)C
• InChI: InChI=1S/C22H22ClN3O2/c1-15-25-17(13-22(28)26-15)11-12-24-21(27)14-19(16-7-3-2-4-8-16)18-9-5-6-10-20(18)23/h2-10,13,19H,11-12,14H2,1H3,(H,24,27)(H,25,26,28)
• InChIKey: TVSPGOGIJWTOBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.007888
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.5166187
• LogD (pH = 7.4): 4.5166216
• Log P: 4.516632
• 摩尔折射率: 110.5068 cm^3
• 极化性: 42.375782 Å^3
• 极化表面积: 75.11 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: 4
• 质子供体: 2
• Log P: 2.33
• LOG S: -4.08
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 7