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

• ChemBase编号: 380639
• 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(c(c3)OC)OC)OC)CC1)cccc2)Cc1c(c(F)ccc1)F
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1CCN(c2c(S1)cccc2)Cc1cccc(c1F)F
• InChI: InChI=1S/C25H25F2NO3S/c1-29-20-13-17(14-21(30-2)25(20)31-3)22-11-12-28(19-9-4-5-10-23(19)32-22)15-16-7-6-8-18(26)24(16)27/h4-10,13-14,22H,11-12,15H2,1-3H3
• InChIKey: PDIQZCMTDJLPOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2,3-difluorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 5-[(2,3-difluorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 5-(2,3-difluorobenzyl)-2-(3,4,5-trimethoxyphenyl)-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): 5.711451
• LogD (pH = 7.4): 5.7114887
• Log P: 5.711489
• 摩尔折射率: 124.9581 cm^3
• 极化性: 47.2134 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: -7.12
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 3