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

• ChemBase编号: 659796
• 分子式: C28H29N3O3S
• 平均质量: 487.61316
• 单一同位素质量: 487.1929628
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1c2c(SC(c3cc(c(c(c3)OC)OC)OC)CC1)cccc2
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1CCN(c2c(S1)cccc2)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C28H29N3O3S/c1-32-23-15-20(16-24(33-2)28(23)34-3)25-13-14-31(22-11-7-8-12-26(22)35-25)18-21-17-29-30-27(21)19-9-5-4-6-10-19/h4-12,15-17,25H,13-14,18H2,1-3H3,(H,29,30)
• InChIKey: KPXVDACFGDBJHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.471695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.7626047
• LogD (pH = 7.4): 5.7633357
• Log P: 5.763345
• 摩尔折射率: 142.9769 cm^3
• 极化性: 55.66797 Å^3
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.57
• LOG S: -7.2
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 4