5-[(2,6-difluorophenyl)methyl]-2-(4-methoxyphenyl)-6-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 417944
• 分子式: C24H23F2NOS
• 平均质量: 411.5073264
• 单一同位素质量: 411.1468418
• SMILES: N1(Cc2c(F)cccc2F)c2c(SC(CC1)c1ccc(cc1)OC)cccc2C
• Canonical SMILES: COc1ccc(cc1)C1CCN(c2c(S1)cccc2C)Cc1c(F)cccc1F
• InChI: InChI=1S/C24H23F2NOS/c1-16-5-3-8-23-24(16)27(15-19-20(25)6-4-7-21(19)26)14-13-22(29-23)17-9-11-18(28-2)12-10-17/h3-12,22H,13-15H2,1-2H3
• InChIKey: DMGDZICCEJXAGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2,6-difluorophenyl)methyl]-2-(4-methoxyphenyl)-6-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 5-[(2,6-difluorophenyl)methyl]-2-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 5-(2,6-difluorobenzyl)-2-(4-methoxyphenyl)-6-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.5402374
• LogD (pH = 7.4): 6.5402527
• Log P: 6.540253
• 摩尔折射率: 117.0729 cm^3
• 极化性: 43.915024 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 7.09
• LOG S: -8.17
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 3