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

• ChemBase编号: 739452
• 分子式: C25H25F2NO4S
• 平均质量: 473.5321064
• 单一同位素质量: 473.14723573
• SMILES: N1(c2c(SC(c3cc(c(cc3)F)F)CC1)cc(cc2)OC)Cc1cc(c(c(c1)OC)O)OC
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1cc(OC)c(c(c1)OC)O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C25H25F2NO4S/c1-30-17-5-7-20-24(13-17)33-23(16-4-6-18(26)19(27)12-16)8-9-28(20)14-15-10-21(31-2)25(29)22(11-15)32-3/h4-7,10-13,23,29H,8-9,14H2,1-3H3
• InChIKey: LWFVDQGNCVBZKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.3218155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.4064054
• LogD (pH = 7.4): 5.4027743
• Log P: 5.4079237
• 摩尔折射率: 126.939 cm^3
• 极化性: 47.84676 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.58
• LOG S: -6.71
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 3