3-(4-chlorophenyl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-phenylpropanamide

• ChemBase编号: 585729
• 分子式: C22H22ClN3O
• 平均质量: 379.88258
• 单一同位素质量: 379.14514002
• SMILES: c1(nc(cc(n1)C)C)CNC(=O)CC(c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)CC(=O)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C22H22ClN3O/c1-15-12-16(2)26-21(25-15)14-24-22(27)13-20(17-6-4-3-5-7-17)18-8-10-19(23)11-9-18/h3-12,20H,13-14H2,1-2H3,(H,24,27)
• InChIKey: LBPHCJRIZSBTLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.699311
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1793523
• LogD (pH = 7.4): 4.179649
• Log P: 4.179655
• 摩尔折射率: 108.1045 cm^3
• 极化性: 41.684334 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 4.01
• LOG S: -5.39
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6