4-{2-[2-(trifluoromethyl)morpholine-4-carbonyl]phenyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 364306
• 分子式: C16H19F3N2O4S
• 平均质量: 392.3932696
• 单一同位素质量: 392.10176276
• SMILES: S1(=O)(=O)CCN(c2c(C(=O)N3CC(C(F)(F)F)OCC3)cccc2)CC1
• Canonical SMILES: O=C(c1ccccc1N1CCS(=O)(=O)CC1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N2O4S/c17-16(18,19)14-11-21(5-8-25-14)15(22)12-3-1-2-4-13(12)20-6-9-26(23,24)10-7-20/h1-4,14H,5-11H2
• InChIKey: VZGZTROSYIFYDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[2-(trifluoromethyl)morpholine-4-carbonyl]phenyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-{2-[2-(trifluoromethyl)morpholine-4-carbonyl]phenyl}-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-[2-(1,1-dioxidothiomorpholin-4-yl)benzoyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.83600104
• LogD (pH = 7.4): 0.83600175
• Log P: 0.83600175
• 摩尔折射率: 89.155 cm^3
• 极化性: 33.799397 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.25
• LOG S: -2.3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3