1-(6-{[2-(trifluoromethyl)morpholin-4-yl]sulfonyl}-3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethan-1-one

• ChemBase编号: 465146
• 分子式: C15H17F3N2O5S
• 平均质量: 394.3660896
• 单一同位素质量: 394.08102731
• SMILES: S(=O)(=O)(N1CC(C(F)(F)F)OCC1)c1cc2N(C(=O)C)CCOc2cc1
• Canonical SMILES: CC(=O)N1CCOc2c1cc(cc2)S(=O)(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N2O5S/c1-10(21)20-5-7-24-13-3-2-11(8-12(13)20)26(22,23)19-4-6-25-14(9-19)15(16,17)18/h2-3,8,14H,4-7,9H2,1H3
• InChIKey: JUDUGTJFKGZVMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-{[2-(trifluoromethyl)morpholin-4-yl]sulfonyl}-3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethan-1-one
• IUPAC传统名: 1-{6-[2-(trifluoromethyl)morpholin-4-ylsulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl}ethanone
• 别名: 4-acetyl-6-{[2-(trifluoromethyl)morpholin-4-yl]sulfonyl}-3,4-dihydro-2H-1,4-benzoxazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5955718
• LogD (pH = 7.4): 0.5955718
• Log P: 0.5955718
• 摩尔折射率: 84.6772 cm^3
• 极化性: 32.90751 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.52
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 2