4-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonyl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 355238
• 分子式: C16H17F3N2O4S
• 平均质量: 390.3773896
• 单一同位素质量: 390.08611269
• SMILES: S(=O)(=O)(N1CC(C(F)(F)F)OCC1)c1cc(c2oc(nc2)C)ccc1C
• Canonical SMILES: Cc1ncc(o1)c1ccc(c(c1)S(=O)(=O)N1CCOC(C1)C(F)(F)F)C
• InChI: InChI=1S/C16H17F3N2O4S/c1-10-3-4-12(13-8-20-11(2)25-13)7-14(10)26(22,23)21-5-6-24-15(9-21)16(17,18)19/h3-4,7-8,15H,5-6,9H2,1-2H3
• InChIKey: TUIYGAKOCSKGDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonyl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonyl]-2-(trifluoromethyl)morpholine
• 别名: 4-{[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)phenyl]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): 1.9685569
• LogD (pH = 7.4): 1.968595
• Log P: 1.9685955
• 摩尔折射率: 87.4091 cm^3
• 极化性: 34.620914 Å^3
• 极化表面积: 72.64 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: 5
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.32
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 3