8-ethoxy-5-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 454319
• 分子式: C28H33NO4S
• 平均质量: 479.63092
• 单一同位素质量: 479.21302954
• SMILES: N1(c2c(SC(c3cc(c(c(c3)OC)OC)OC)CC1)cc(cc2)OCC)Cc1ccc(cc1)C
• Canonical SMILES: CCOc1ccc2c(c1)SC(CCN2Cc1ccc(cc1)C)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C28H33NO4S/c1-6-33-22-11-12-23-27(17-22)34-26(13-14-29(23)18-20-9-7-19(2)8-10-20)21-15-24(30-3)28(32-5)25(16-21)31-4/h7-12,15-17,26H,6,13-14,18H2,1-5H3
• InChIKey: ZPILTAPFMWAXRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-ethoxy-5-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 8-ethoxy-5-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 8-ethoxy-5-(4-methylbenzyl)-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.1331553
• LogD (pH = 7.4): 6.1385736
• Log P: 6.1386433
• 摩尔折射率: 140.7783 cm^3
• 极化性: 54.017887 Å^3
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 6.73
• LOG S: -9.0
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 3