3-(4-fluorophenyl)-N-methyl-3-phenyl-N-(pyrimidin-4-ylmethyl)propanamide

• ChemBase编号: 519853
• 分子式: C21H20FN3O
• 平均质量: 349.4014032
• 单一同位素质量: 349.1590405
• SMILES: C(=O)(CC(c1ccc(cc1)F)c1ccccc1)N(Cc1ncncc1)C
• Canonical SMILES: Fc1ccc(cc1)C(c1ccccc1)CC(=O)N(Cc1ccncn1)C
• InChI: InChI=1S/C21H20FN3O/c1-25(14-19-11-12-23-15-24-19)21(26)13-20(16-5-3-2-4-6-16)17-7-9-18(22)10-8-17/h2-12,15,20H,13-14H2,1H3
• InChIKey: HGEMUKNNWBIBDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-N-methyl-3-phenyl-N-(pyrimidin-4-ylmethyl)propanamide
• IUPAC传统名: 3-(4-fluorophenyl)-N-methyl-3-phenyl-N-(pyrimidin-4-ylmethyl)propanamide
• 别名: 3-(4-fluorophenyl)-N-methyl-3-phenyl-N-(pyrimidin-4-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.141909
• LogD (pH = 7.4): 3.1419315
• Log P: 3.141932
• 摩尔折射率: 99.1969 cm^3
• 极化性: 37.78573 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 2.19
• LOG S: -3.62
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6