2-{[2-(3,4-difluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}phenol

• ChemBase编号: 719643
• 分子式: C22H19F2NOS
• 平均质量: 383.4541664
• 单一同位素质量: 383.11554167
• SMILES: N1(c2c(SC(c3cc(c(cc3)F)F)CC1)cccc2)Cc1c(O)cccc1
• Canonical SMILES: Oc1ccccc1CN1CCC(Sc2c1cccc2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C22H19F2NOS/c23-17-10-9-15(13-18(17)24)21-11-12-25(14-16-5-1-3-7-20(16)26)19-6-2-4-8-22(19)27-21/h1-10,13,21,26H,11-12,14H2
• InChIKey: OIFXGZDDRYTSJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(3,4-difluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}phenol
• IUPAC传统名: 2-{[2-(3,4-difluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl}phenol
• 别名: 2-{[2-(3,4-difluorophenyl)-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.228212
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.880579
• LogD (pH = 7.4): 5.8745704
• Log P: 5.8809376
• 摩尔折射率: 107.5494 cm^3
• 极化性: 40.239674 Å^3
• 极化表面积: 23.47 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: 1
• 质子供体: 1
• Log P: 5.93
• LOG S: -6.86
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 3