2-{[2-(2H-1,3-benzodioxol-5-yl)-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}-4-methoxyphenol

• ChemBase编号: 317505
• 分子式: C25H25NO5S
• 平均质量: 451.5347
• 单一同位素质量: 451.14534391
• SMILES: N1(c2c(SC(c3cc4c(OCO4)cc3)CC1)cc(cc2)OC)Cc1c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1cc(OC)ccc1O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H25NO5S/c1-28-18-5-7-21(27)17(11-18)14-26-10-9-24(16-3-8-22-23(12-16)31-15-30-22)32-25-13-19(29-2)4-6-20(25)26/h3-8,11-13,24,27H,9-10,14-15H2,1-2H3
• InChIKey: BWJXEJMVRBTCCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(2H-1,3-benzodioxol-5-yl)-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}-4-methoxyphenol
• IUPAC传统名: 2-{[2-(2H-1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl}-4-methoxyphenol
• 别名: 2-{[2-(1,3-benzodioxol-5-yl)-8-methoxy-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]methyl}-4-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.634089
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.9025655
• LogD (pH = 7.4): 4.9009023
• Log P: 4.9034247
• 摩尔折射率: 125.8099 cm^3
• 极化性: 48.436623 Å^3
• 极化表面积: 60.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.4
• LOG S: -5.2
• 极化表面积: 60.39 Å^2
• 可自由旋转的化学键: 3