5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-ethoxy-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 320638
• 分子式: C26H33N3O4S
• 平均质量: 483.62292
• 单一同位素质量: 483.21917755
• SMILES: c1(c(n(nc1)C)C)CN1c2c(SC(c3cc(c(c(c3)OC)OC)OC)CC1)cc(cc2)OCC
• Canonical SMILES: CCOc1ccc2c(c1)SC(CCN2Cc1cnn(c1C)C)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C26H33N3O4S/c1-7-33-20-8-9-21-25(14-20)34-24(10-11-29(21)16-19-15-27-28(3)17(19)2)18-12-22(30-4)26(32-6)23(13-18)31-5/h8-9,12-15,24H,7,10-11,16H2,1-6H3
• InChIKey: DXIUBOVZQCSTEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.251598
• LogD (pH = 7.4): 4.25263
• Log P: 4.252643
• 摩尔折射率: 149.7902 cm^3
• 极化性: 52.581562 Å^3
• 极化表面积: 57.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.56
• LOG S: -6.83
• 极化表面积: 57.98 Å^2
• 可自由旋转的化学键: 3