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

• ChemBase编号: 337070
• 分子式: C26H29NO2S
• 平均质量: 419.57896
• 单一同位素质量: 419.19190017
• SMILES: N1(c2c(SC(CC1)c1ccc(cc1)OC)cccc2C)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCC(Sc2c1c(C)ccc2)c1ccc(cc1)OC
• InChI: InChI=1S/C26H29NO2S/c1-4-29-23-10-6-5-9-21(23)18-27-17-16-24(20-12-14-22(28-3)15-13-20)30-25-11-7-8-19(2)26(25)27/h5-15,24H,4,16-18H2,1-3H3
• InChIKey: PWDOJUOFAXIVNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.453457
• LogD (pH = 7.4): 6.453979
• Log P: 6.4539857
• 摩尔折射率: 127.8519 cm^3
• 极化性: 49.0123 Å^3
• 极化表面积: 21.7 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: 2
• 质子供体: 0
• Log P: 7.25
• LOG S: -7.84
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 3