2-[(1-ethyl-1H-indol-3-yl)sulfanyl]-1-[2-(trifluoromethyl)morpholin-4-yl]ethan-1-one

• ChemBase编号: 367107
• 分子式: C17H19F3N2O2S
• 平均质量: 372.4051696
• 单一同位素质量: 372.11193352
• SMILES: n1(cc(c2c1cccc2)SCC(=O)N1CC(C(F)(F)F)OCC1)CC
• Canonical SMILES: CCn1cc(c2c1cccc2)SCC(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N2O2S/c1-2-21-9-14(12-5-3-4-6-13(12)21)25-11-16(23)22-7-8-24-15(10-22)17(18,19)20/h3-6,9,15H,2,7-8,10-11H2,1H3
• InChIKey: RPSCYHDWGXZZHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-ethyl-1H-indol-3-yl)sulfanyl]-1-[2-(trifluoromethyl)morpholin-4-yl]ethan-1-one
• IUPAC传统名: 2-[(1-ethylindol-3-yl)sulfanyl]-1-[2-(trifluoromethyl)morpholin-4-yl]ethanone
• 别名: 1-ethyl-3-({2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl}thio)-1H-indole

理论计算性质

JChem

• Acid pKa: 18.792618
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8841307
• LogD (pH = 7.4): 2.8841307
• Log P: 2.8841307
• 摩尔折射率: 91.5913 cm^3
• 极化性: 35.444824 Å^3
• 极化表面积: 34.47 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: 3.82
• LOG S: -5.18
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 5