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

• ChemBase编号: 859344
• 分子式: C26H26N4OS
• 平均质量: 442.57584
• 单一同位素质量: 442.18273247
• SMILES: n1(c(CN2c3c(SC(c4cc(c(cc4)OC)C)CC2)cccc3)ccc1)c1ncccn1
• Canonical SMILES: COc1ccc(cc1C)C1CCN(c2c(S1)cccc2)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C26H26N4OS/c1-19-17-20(10-11-23(19)31-2)24-12-16-29(22-8-3-4-9-25(22)32-24)18-21-7-5-15-30(21)26-27-13-6-14-28-26/h3-11,13-15,17,24H,12,16,18H2,1-2H3
• InChIKey: OMSQWCMBNZNEAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-3-methylphenyl)-5-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(4-methoxy-3-methylphenyl)-5-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(4-methoxy-3-methylphenyl)-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): 5.891459
• LogD (pH = 7.4): 5.891642
• Log P: 5.8916445
• 摩尔折射率: 142.8803 cm^3
• 极化性: 50.16059 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: 5.57
• LOG S: -7.2
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4