2-chloro-N-(2-{[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}phenyl)acetamide

• ChemBase编号: 95241
• 分子式: C13H9ClF3N3OS
• 平均质量: 347.7432696
• 单一同位素质量: 347.01069526
• SMILES: n1c(nccc1C(F)(F)F)Sc1ccccc1NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccccc1Sc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C13H9ClF3N3OS/c14-7-11(21)19-8-3-1-2-4-9(8)22-12-18-6-5-10(20-12)13(15,16)17/h1-6H,7H2,(H,19,21)
• InChIKey: WKMMJMSBXXPLGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(2-{[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}phenyl)acetamide
• IUPAC传统名: 2-chloro-N-(2-{[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}phenyl)acetamide
• 别名: 2-chloro-N-(2-{[4-(trifluoromethyl)pyrimidin-2-yl]thio}phenyl)acetamide

登记号

• MDL号: MFCD01763463
• PubChem SID: 162081891
• PubChem CID: 2779443

理论计算性质

• Acid pKa: 12.340499
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9560192
• LogD (pH = 7.4): 3.9560192
• Log P: 3.956024
• 摩尔折射率: 80.5703 cm^3
• 极化性: 29.172964 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true