4-[2-(4-methylphenoxy)ethanesulfonyl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 395113
• 分子式: C14H18F3NO4S
• 平均质量: 353.3572296
• 单一同位素质量: 353.09086372
• SMILES: S(=O)(=O)(N1CC(C(F)(F)F)OCC1)CCOc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OCCS(=O)(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C14H18F3NO4S/c1-11-2-4-12(5-3-11)21-8-9-23(19,20)18-6-7-22-13(10-18)14(15,16)17/h2-5,13H,6-10H2,1H3
• InChIKey: KARXHEGPTXVUHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-methylphenoxy)ethanesulfonyl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[2-(4-methylphenoxy)ethanesulfonyl]-2-(trifluoromethyl)morpholine
• 别名: 4-{[2-(4-methylphenoxy)ethyl]sulfonyl}-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0181258
• LogD (pH = 7.4): 2.0181258
• Log P: 2.0181258
• 摩尔折射率: 77.7723 cm^3
• 极化性: 30.413105 Å^3
• 极化表面积: 55.84 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: 0
• Log P: 2.77
• LOG S: -4.14
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5