(2Z)-2-[({5-[(dimethylamino)methyl]furan-2-yl}methoxy)imino]-N-methyl-5,6-dihydro-2H-1,4-thiazin-3-amine

• ChemBase编号: 167678
• 分子式: C13H20N4O2S
• 平均质量: 296.3885
• 单一同位素质量: 296.1306969
• SMILES: c1(ccc(o1)CO/N=C/1\SCCN=C1NC)CN(C)C
• Canonical SMILES: CNC1=NCCS/C/1=N\OCc1ccc(o1)CN(C)C
• InChI: InChI=1S/C13H20N4O2S/c1-14-12-13(20-7-6-15-12)16-18-9-11-5-4-10(19-11)8-17(2)3/h4-5H,6-9H2,1-3H3,(H,14,15)/b16-13-
• InChIKey: ISUSOINTFIAQKZ-SSZFMOIBSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-[({5-[(dimethylamino)methyl]furan-2-yl}methoxy)imino]-N-methyl-5,6-dihydro-2H-1,4-thiazin-3-amine
• IUPAC传统名: (2Z)-2-[({5-[(dimethylamino)methyl]furan-2-yl}methoxy)imino]-N-methyl-5,6-dihydro-1,4-thiazin-3-amine
• 别名: 5,6-Dihydro-3-(methylamino)-2H-1,4-thiazin-2-one O-[[5-[(Dimethylamino)methyl]-2-furanyl]methyl]oxime

登记号

• CAS号: 112233-24-6
• PubChem SID: 162261811
• PubChem CID: 13884585

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3570845
• LogD (pH = 7.4): 0.23868172
• Log P: 1.0032908
• 摩尔折射率: 81.138 cm^3
• 极化性: 30.956013 Å^3
• 极化表面积: 62.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D449360

Degradation product of Ranitidine (R120000)

参考文献

• Teraoka, R., et al.: J. Pharm. Sci., 82, 601 (1993)