4-({2-[(benzenesulfonyl)methyl]phenyl}methyl)-2-(trifluoromethyl)morpholine

• ChemBase编号: 721022
• 分子式: C19H20F3NO3S
• 平均质量: 399.4272096
• 单一同位素质量: 399.11159917
• SMILES: S(=O)(=O)(Cc1c(CN2CC(C(F)(F)F)OCC2)cccc1)c1ccccc1
• Canonical SMILES: FC(C1OCCN(C1)Cc1ccccc1CS(=O)(=O)c1ccccc1)(F)F
• InChI: InChI=1S/C19H20F3NO3S/c20-19(21,22)18-13-23(10-11-26-18)12-15-6-4-5-7-16(15)14-27(24,25)17-8-2-1-3-9-17/h1-9,18H,10-14H2
• InChIKey: JSJZXOVFSKYMME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[(benzenesulfonyl)methyl]phenyl}methyl)-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-({2-[(benzenesulfonyl)methyl]phenyl}methyl)-2-(trifluoromethyl)morpholine
• 别名: 4-{2-[(phenylsulfonyl)methyl]benzyl}-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• Acid pKa: 17.394733
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4117713
• LogD (pH = 7.4): 3.4277685
• Log P: 3.4279764
• 摩尔折射率: 97.3287 cm^3
• 极化性: 37.66332 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.35
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6