[(3Z)-4-(4-methylpiperazin-1-yl)-2-sulfanylidene-2,3-dihydro-1H-1,5-benzodiazepin-3-ylidene]methyl acetate

• ChemBase编号: 175629
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c12c([nH]c(=S)/c(=C\OC(=O)C)/c(n1)N1CCN(CC1)C)cccc2
• Canonical SMILES: CN1CCN(CC1)c1nc2ccccc2[nH]c(=S)/c/1=C\OC(=O)C
• InChI: InChI=1S/C17H20N4O2S/c1-12(22)23-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)24/h3-6,11H,7-10H2,1-2H3,(H,19,24)/b13-11-
• InChIKey: KMCOFWWWTNQXFV-QBFSEMIESA-N

名称和登记号

名称

• IUPAC标准名: [(3Z)-4-(4-methylpiperazin-1-yl)-2-sulfanylidene-2,3-dihydro-1H-1,5-benzodiazepin-3-ylidene]methyl acetate
• IUPAC传统名: [(3Z)-2-(4-methylpiperazin-1-yl)-4-sulfanylidene-5H-1,5-benzodiazepin-3-ylidene]methyl acetate
• 别名: Olanzapine Thioacetoxymethylidene ImpurityDiscontinued

登记号

• PubChem SID: 164231539
• PubChem CID: 71751203

理论计算性质

• Acid pKa: 8.240201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47271207
• LogD (pH = 7.4): 1.0879949
• Log P: 1.1653415
• 摩尔折射率: 101.5144 cm^3
• 极化性: 37.589413 Å^3
• 极化表面积: 57.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - O253790

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