4-fluoro-N-{3-[(trichloropyrimidin-4-yl)amino]phenyl}benzamide

• ChemBase编号: 95398
• 分子式: C17H10Cl3FN4O
• 平均质量: 411.6449032
• 单一同位素质量: 409.99042222
• SMILES: n1c(c(c(nc1Cl)Cl)Cl)Nc1cccc(c1)NC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)Nc1cccc(c1)Nc1nc(Cl)nc(c1Cl)Cl
• InChI: InChI=1S/C17H10Cl3FN4O/c18-13-14(19)24-17(20)25-15(13)22-11-2-1-3-12(8-11)23-16(26)9-4-6-10(21)7-5-9/h1-8H,(H,23,26)(H,22,24,25)
• InChIKey: CYWQJFQZFNUWNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-{3-[(trichloropyrimidin-4-yl)amino]phenyl}benzamide
• IUPAC传统名: 4-fluoro-N-{3-[(trichloropyrimidin-4-yl)amino]phenyl}benzamide
• 别名: N1-{3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl}-4-fluorobenzamide

登记号

• MDL号: MFCD00177892
• PubChem SID: 162082047
• PubChem CID: 2779701

理论计算性质

• Acid pKa: 12.487237
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.6555223
• LogD (pH = 7.4): 5.655519
• Log P: 5.6555223
• 摩尔折射率: 103.4414 cm^3
• 极化性: 37.565575 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false