2,2,2-trifluoro-N-{2-[(3-methyl-1-benzothiophen-2-yl)formamido]ethyl}acetamide

• ChemBase编号: 563248
• 分子式: C14H13F3N2O2S
• 平均质量: 330.3254296
• 单一同位素质量: 330.06498333
• SMILES: c1(sc2c(c1C)cccc2)C(=O)NCCNC(=O)C(F)(F)F
• Canonical SMILES: O=C(c1sc2c(c1C)cccc2)NCCNC(=O)C(F)(F)F
• InChI: InChI=1S/C14H13F3N2O2S/c1-8-9-4-2-3-5-10(9)22-11(8)12(20)18-6-7-19-13(21)14(15,16)17/h2-5H,6-7H2,1H3,(H,18,20)(H,19,21)
• InChIKey: QYVZKMRBOSCDQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoro-N-{2-[(3-methyl-1-benzothiophen-2-yl)formamido]ethyl}acetamide
• IUPAC传统名: 2,2,2-trifluoro-N-{2-[(3-methyl-1-benzothiophen-2-yl)formamido]ethyl}acetamide
• 别名: 3-methyl-N-{2-[(trifluoroacetyl)amino]ethyl}-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 6.319252
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.669776
• LogD (pH = 7.4): 1.983624
• Log P: 2.7236392
• 摩尔折射率: 76.6023 cm^3
• 极化性: 29.023972 Å^3
• 极化表面积: 58.2 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: 2
• Log P: 3.65
• LOG S: -4.73
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4