2-(2H-1,3-benzodioxol-5-yl)-8-methoxy-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 608528
• 分子式: C27H25N3O3S
• 平均质量: 471.5707
• 单一同位素质量: 471.16166268
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1c2c(SC(c3cc4c(OCO4)cc3)CC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1c[nH]nc1c1ccccc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H25N3O3S/c1-31-21-8-9-22-26(14-21)34-25(19-7-10-23-24(13-19)33-17-32-23)11-12-30(22)16-20-15-28-29-27(20)18-5-3-2-4-6-18/h2-10,13-15,25H,11-12,16-17H2,1H3,(H,28,29)
• InChIKey: ADBULOSFSONIRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-8-methoxy-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-8-methoxy-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(1,3-benzodioxol-5-yl)-8-methoxy-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-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): 5.698807
• LogD (pH = 7.4): 5.7018814
• Log P: 5.701921
• 摩尔折射率: 135.8174 cm^3
• 极化性: 53.08346 Å^3
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.87
• LOG S: -6.63
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 4