2-(3,4-difluorophenyl)-5-[(2,3,4-trimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 741295
• 分子式: C25H25F2NO3S
• 平均质量: 457.5327064
• 单一同位素质量: 457.15232111
• SMILES: N1(c2c(SC(c3cc(c(cc3)F)F)CC1)cccc2)Cc1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCC(Sc2c1cccc2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C25H25F2NO3S/c1-29-21-11-9-17(24(30-2)25(21)31-3)15-28-13-12-22(16-8-10-18(26)19(27)14-16)32-23-7-5-4-6-20(23)28/h4-11,14,22H,12-13,15H2,1-3H3
• InChIKey: DBULXSVYQMUMLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-difluorophenyl)-5-[(2,3,4-trimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(3,4-difluorophenyl)-5-[(2,3,4-trimethoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(3,4-difluorophenyl)-5-(2,3,4-trimethoxybenzyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.7113514
• LogD (pH = 7.4): 5.7114873
• Log P: 5.711489
• 摩尔折射率: 124.9581 cm^3
• 极化性: 47.213757 Å^3
• 极化表面积: 30.93 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: 3
• 质子供体: 0
• Log P: 5.89
• LOG S: -7.24
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 3