2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}acetamide

• ChemBase编号: 603993
• 分子式: C13H13F3N2O2S
• 平均质量: 318.3147296
• 单一同位素质量: 318.06498333
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCCSC(F)(F)F
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCCSC(F)(F)F
• InChI: InChI=1S/C13H13F3N2O2S/c14-13(15,16)21-6-5-17-11(19)7-10-8-3-1-2-4-9(8)12(20)18-10/h1-4,10H,5-7H2,(H,17,19)(H,18,20)
• InChIKey: YTIWRAIHSCALCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}acetamide
• IUPAC传统名: 2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}acetamide
• 别名: 2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-{2-[(trifluoromethyl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.588705
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1231642
• LogD (pH = 7.4): 2.123164
• Log P: 2.1231642
• 摩尔折射率: 73.1133 cm^3
• 极化性: 27.206097 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 1.53
• LOG S: -2.83
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6