(3Z)-3-(hydroxymethylidene)-4-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-1,5-benzodiazepine-2-thione

• ChemBase编号: 175630
• 分子式: C15H18N4OS
• 平均质量: 302.39462
• 单一同位素质量: 302.12013222
• SMILES: c12c([nH]c(=S)/c(=C\O)/c(n1)N1CCN(CC1)C)cccc2
• Canonical SMILES: O/C=c/1\c(=S)[nH]c2c(nc1N1CCN(CC1)C)cccc2
• InChI: InChI=1S/C15H18N4OS/c1-18-6-8-19(9-7-18)14-11(10-20)15(21)17-13-5-3-2-4-12(13)16-14/h2-5,10,20H,6-9H2,1H3,(H,17,21)/b11-10-
• InChIKey: AHLVAHJPLRKOQZ-KHPPLWFESA-N

名称和登记号

名称

• IUPAC标准名: (3Z)-3-(hydroxymethylidene)-4-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-1,5-benzodiazepine-2-thione
• IUPAC传统名: (3Z)-3-(hydroxymethylidene)-4-(4-methylpiperazin-1-yl)-1H-1,5-benzodiazepine-2-thione
• 别名: Olanzapine Thiohydroxymethylidene Impurity

登记号

• PubChem SID: 164231540
• PubChem CID: 71751204

理论计算性质

• Acid pKa: 5.571974
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5924487
• LogD (pH = 7.4): -0.58036053
• Log P: -0.40836245
• 摩尔折射率: 92.3629 cm^3
• 极化性: 33.764 Å^3
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - O253795

A degradation product of Olanzapine (LY170053) (O253750) in solid oral formulations. Olanzapine impurity.