2-(2H-1,3-benzodioxol-5-yl)-8-methyl-5-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 393682
• 分子式: C26H24N4O2S
• 平均质量: 456.55936
• 单一同位素质量: 456.16199703
• SMILES: n1(c(CN2c3c(SC(c4cc5c(OCO5)cc4)CC2)cc(cc3)C)ccc1)c1ncccn1
• Canonical SMILES: Cc1ccc2c(c1)SC(CCN2Cc1cccn1c1ncccn1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H24N4O2S/c1-18-5-7-21-25(14-18)33-24(19-6-8-22-23(15-19)32-17-31-22)9-13-29(21)16-20-4-2-12-30(20)26-27-10-3-11-28-26/h2-8,10-12,14-15,24H,9,13,16-17H2,1H3
• InChIKey: RWNLSJPBPWDZMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-8-methyl-5-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-8-methyl-5-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(1,3-benzodioxol-5-yl)-8-methyl-5-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-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): 5.6721177
• LogD (pH = 7.4): 5.672544
• Log P: 5.6725492
• 摩尔折射率: 142.184 cm^3
• 极化性: 50.089153 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.22
• LOG S: -6.42
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 4