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

• ChemBase编号: 697551
• 分子式: C25H24N4OS
• 平均质量: 428.54926
• 单一同位素质量: 428.16708241
• SMILES: n1(c(CN2c3c(SC(c4cc(OC)ccc4)CC2)cccc3)ccc1)c1ncccn1
• Canonical SMILES: COc1cccc(c1)C1CCN(c2c(S1)cccc2)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C25H24N4OS/c1-30-21-9-4-7-19(17-21)23-12-16-28(22-10-2-3-11-24(22)31-23)18-20-8-5-15-29(20)25-26-13-6-14-27-25/h2-11,13-15,17,23H,12,16,18H2,1H3
• InChIKey: IMKZXLNLYGNMJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-5-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(3-methoxyphenyl)-5-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(3-methoxyphenyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.378053
• LogD (pH = 7.4): 5.378221
• Log P: 5.378223
• 摩尔折射率: 137.8391 cm^3
• 极化性: 48.393776 Å^3
• 极化表面积: 43.18 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: 0
• Log P: 5.07
• LOG S: -6.44
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4