3-(3-fluorophenyl)-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]benzamide

• ChemBase编号: 655210
• 分子式: C20H18FN3O2
• 平均质量: 351.3742232
• 单一同位素质量: 351.13830505
• SMILES: [nH]1c(nc(cc1=O)C)CCNC(=O)c1cc(c2cc(F)ccc2)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cccc(c1)C(=O)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C20H18FN3O2/c1-13-10-19(25)24-18(23-13)8-9-22-20(26)16-6-2-4-14(11-16)15-5-3-7-17(21)12-15/h2-7,10-12H,8-9H2,1H3,(H,22,26)(H,23,24,25)
• InChIKey: ZAQNNNUOVZHJOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]benzamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]benzamide
• 别名: 3'-fluoro-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.247032
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.468728
• LogD (pH = 7.4): 2.4633904
• Log P: 2.46882
• 摩尔折射率: 98.6948 cm^3
• 极化性: 37.60924 Å^3
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.55
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 5