2-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 258563
• 分子式: C11H12F3NS
• 平均质量: 247.2798896
• 单一同位素质量: 247.06425505
• SMILES: C(c1cc2c(SC(CCN2)C)cc1)(F)(F)F
• Canonical SMILES: CC1CCNc2c(S1)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C11H12F3NS/c1-7-4-5-15-9-6-8(11(12,13)14)2-3-10(9)16-7/h2-3,6-7,15H,4-5H2,1H3
• InChIKey: PGAJISPDNBDXEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• 别名: 2-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

登记号

• MDL号: MFCD08271874
• PubChem SID: 164314473
• PubChem CID: 16228016

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.0398934
• LogD (pH = 7.4): 3.0494206
• Log P: 3.0495434
• 摩尔折射率: 62.398 cm^3
• 极化性: 22.21481 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.207

产品相关信息

• 纯度: 95%