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

• ChemBase编号: 499591
• 分子式: C18H19F2NS
• 平均质量: 319.4119664
• 单一同位素质量: 319.12062705
• SMILES: S1c2c(N(CCC1c1cc(c(cc1)F)F)CCC)cccc2
• Canonical SMILES: CCCN1CCC(Sc2c1cccc2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C18H19F2NS/c1-2-10-21-11-9-17(13-7-8-14(19)15(20)12-13)22-18-6-4-3-5-16(18)21/h3-8,12,17H,2,9-11H2,1H3
• InChIKey: ISFRLOJUTDJPOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-difluorophenyl)-5-propyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(3,4-difluorophenyl)-5-propyl-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(3,4-difluorophenyl)-5-propyl-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): 5.303615
• LogD (pH = 7.4): 5.338891
• Log P: 5.33936
• 摩尔折射率: 90.2285 cm^3
• 极化性: 33.726757 Å^3
• 极化表面积: 3.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 0
• 质子供体: 0
• Log P: 5.89
• LOG S: -6.31
• 极化表面积: 3.24 Å^2
• 可自由旋转的化学键: 1