2-{[(3,5-dimethylphenyl)methyl]sulfanyl}-1-[2-(trifluoromethyl)morpholin-4-yl]ethan-1-one

• ChemBase编号: 687170
• 分子式: C16H20F3NO2S
• 平均质量: 347.3957096
• 单一同位素质量: 347.11668455
• SMILES: C(C1CN(C(=O)CSCc2cc(cc(c2)C)C)CCO1)(F)(F)F
• Canonical SMILES: Cc1cc(CSCC(=O)N2CCOC(C2)C(F)(F)F)cc(c1)C
• InChI: InChI=1S/C16H20F3NO2S/c1-11-5-12(2)7-13(6-11)9-23-10-15(21)20-3-4-22-14(8-20)16(17,18)19/h5-7,14H,3-4,8-10H2,1-2H3
• InChIKey: LHRZJANTICBIFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3,5-dimethylphenyl)methyl]sulfanyl}-1-[2-(trifluoromethyl)morpholin-4-yl]ethan-1-one
• IUPAC传统名: 2-{[(3,5-dimethylphenyl)methyl]sulfanyl}-1-[2-(trifluoromethyl)morpholin-4-yl]ethanone
• 别名: 4-{[(3,5-dimethylbenzyl)thio]acetyl}-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4745393
• LogD (pH = 7.4): 3.4745393
• Log P: 3.4745393
• 摩尔折射率: 85.6785 cm^3
• 极化性: 32.099205 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 4.19
• LOG S: -5.31
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5