2-(2,4-difluorophenyl)-5-(4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 600031
• 分子式: C19H18F5NS
• 平均质量: 387.409936
• 单一同位素质量: 387.10801168
• SMILES: S1C(c2c(cc(cc2)F)F)CCN(c2c1cccc2)CCCC(F)(F)F
• Canonical SMILES: Fc1ccc(c(c1)F)C1CCN(c2c(S1)cccc2)CCCC(F)(F)F
• InChI: InChI=1S/C19H18F5NS/c20-13-6-7-14(15(21)12-13)17-8-11-25(10-3-9-19(22,23)24)16-4-1-2-5-18(16)26-17/h1-2,4-7,12,17H,3,8-11H2
• InChIKey: JZAWXVYSUGKRED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenyl)-5-(4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(2,4-difluorophenyl)-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(2,4-difluorophenyl)-5-(4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.9429684
• LogD (pH = 7.4): 5.9736843
• Log P: 5.97409
• 摩尔折射率: 95.6128 cm^3
• 极化性: 34.892918 Å^3
• 极化表面积: 3.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 0
• 质子供体: 0
• Log P: 5.9
• LOG S: -7.32
• 极化表面积: 3.24 Å^2
• 可自由旋转的化学键: 4