2-{[2-(2,4-difluorophenyl)-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}-6-methoxyphenol

• ChemBase编号: 564476
• 分子式: C24H23F2NO3S
• 平均质量: 443.5061264
• 单一同位素质量: 443.13667104
• SMILES: N1(c2c(SC(c3c(cc(cc3)F)F)CC1)cc(cc2)OC)Cc1c(c(OC)ccc1)O
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1cccc(c1O)OC)c1ccc(cc1F)F
• InChI: InChI=1S/C24H23F2NO3S/c1-29-17-7-9-20-23(13-17)31-22(18-8-6-16(25)12-19(18)26)10-11-27(20)14-15-4-3-5-21(30-2)24(15)28/h3-9,12-13,22,28H,10-11,14H2,1-2H3
• InChIKey: RPSMTNXGJKNFIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(2,4-difluorophenyl)-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}-6-methoxyphenol
• IUPAC传统名: 2-{[2-(2,4-difluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl}-6-methoxyphenol
• 别名: 2-{[2-(2,4-difluorophenyl)-8-methoxy-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]methyl}-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.688067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.5648327
• LogD (pH = 7.4): 5.5633693
• Log P: 5.565595
• 摩尔折射率: 120.4758 cm^3
• 极化性: 45.30844 Å^3
• 极化表面积: 41.93 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: 3
• 质子供体: 1
• Log P: 5.87
• LOG S: -6.24
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 3