4-oxo-4-[2-(trifluoromethyl)morpholin-4-yl]butane-1-sulfonamide

• ChemBase编号: 538080
• 分子式: C9H15F3N2O4S
• 平均质量: 304.2866096
• 单一同位素质量: 304.07046263
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)C(F)(F)F)CCCS(=O)(=O)N
• InChI: InChI=1S/C9H15F3N2O4S/c10-9(11,12)7-6-14(3-4-18-7)8(15)2-1-5-19(13,16)17/h7H,1-6H2,(H2,13,16,17)
• InChIKey: HCDPTECIZNFOSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-4-[2-(trifluoromethyl)morpholin-4-yl]butane-1-sulfonamide
• IUPAC传统名: 4-oxo-4-[2-(trifluoromethyl)morpholin-4-yl]butane-1-sulfonamide
• 别名: 4-oxo-4-[2-(trifluoromethyl)morpholin-4-yl]butane-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.700947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.94263107
• LogD (pH = 7.4): -0.9426499
• Log P: -0.94263065
• 摩尔折射率: 59.5401 cm^3
• 极化性: 23.580853 Å^3
• 极化表面积: 89.7 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: 4
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.57
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 5