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

• ChemBase编号: 314708
• 分子式: C21H20ClN3O2
• 平均质量: 381.8554
• 单一同位素质量: 381.12440458
• SMILES: n1c(cc(nc1C)CNC(=O)CC(c1cc(Cl)ccc1)c1ccccc1)O
• Canonical SMILES: Clc1cccc(c1)C(c1ccccc1)CC(=O)NCc1cc(O)nc(n1)C
• InChI: InChI=1S/C21H20ClN3O2/c1-14-24-18(11-21(27)25-14)13-23-20(26)12-19(15-6-3-2-4-7-15)16-8-5-9-17(22)10-16/h2-11,19H,12-13H2,1H3,(H,23,26)(H,24,25,27)
• InChIKey: KNPONXFWVICPHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.957761
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.3258443
• LogD (pH = 7.4): 4.32584
• Log P: 4.3258514
• 摩尔折射率: 105.8074 cm^3
• 极化性: 40.53111 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.65
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 6