2-(4-{[2-(2,4-difluorophenyl)-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 632127
• 分子式: C25H25F2NO3S
• 平均质量: 457.5327064
• 单一同位素质量: 457.15232111
• SMILES: N1(c2c(SC(c3c(cc(cc3)F)F)CC1)cc(cc2)OC)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCC(Sc2c1ccc(c2)OC)c1ccc(cc1F)F
• InChI: InChI=1S/C25H25F2NO3S/c1-30-20-7-9-23-25(15-20)32-24(21-8-4-18(26)14-22(21)27)10-11-28(23)16-17-2-5-19(6-3-17)31-13-12-29/h2-9,14-15,24,29H,10-13,16H2,1H3
• InChIKey: DNDAZFXHVPXZDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(2,4-difluorophenyl)-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(2,4-difluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl}phenoxy)ethanol
• 别名: 2-(4-{[2-(2,4-difluorophenyl)-8-methoxy-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.1760507
• LogD (pH = 7.4): 5.1790204
• Log P: 5.1790586
• 摩尔折射率: 124.7872 cm^3
• 极化性: 47.157337 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.74
• LOG S: -6.51
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6