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

• ChemBase编号: 521424
• 分子式: C19H19F4NS
• 平均质量: 369.4194728
• 单一同位素质量: 369.11743349
• SMILES: S1c2c(N(CCC1c1cc(F)ccc1)CCCC(F)(F)F)cccc2
• Canonical SMILES: Fc1cccc(c1)C1CCN(c2c(S1)cccc2)CCCC(F)(F)F
• InChI: InChI=1S/C19H19F4NS/c20-15-6-3-5-14(13-15)17-9-12-24(11-4-10-19(21,22)23)16-7-1-2-8-18(16)25-17/h1-3,5-8,13,17H,4,9-12H2
• InChIKey: IBVQKSWWQVWGON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-5-(4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(3-fluorophenyl)-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(3-fluorophenyl)-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): 5.795382
• LogD (pH = 7.4): 5.830916
• Log P: 5.8313885
• 摩尔折射率: 95.3964 cm^3
• 极化性: 35.11143 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: 5.75
• LOG S: -7.38
• 极化表面积: 3.24 Å^2
• 可自由旋转的化学键: 4