N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase编号: 330671
• 分子式: C14H11F3N4OS
• 平均质量: 340.3235496
• 单一同位素质量: 340.06056665
• SMILES: n1c(oc2c1cccc2)SCCNc1nc(C(F)(F)F)ncc1
• Canonical SMILES: FC(c1nccc(n1)NCCSc1nc2c(o1)cccc2)(F)F
• InChI: InChI=1S/C14H11F3N4OS/c15-14(16,17)12-19-6-5-11(21-12)18-7-8-23-13-20-9-3-1-2-4-10(9)22-13/h1-6H,7-8H2,(H,18,19,21)
• InChIKey: OHRONEBEVHKISH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC传统名: N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
• 别名: N-[2-(1,3-benzoxazol-2-ylthio)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.398392
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1643763
• LogD (pH = 7.4): 4.164433
• Log P: 4.1644335
• 摩尔折射率: 82.0537 cm^3
• 极化性: 30.633701 Å^3
• 极化表面积: 63.84 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: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.21
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 6