N-(1-{2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-1,3-thiazol-5-yl}ethylidene)hydroxylamine

• ChemBase编号: 82613
• 分子式: C10H10Cl2N4OS
• 平均质量: 305.1836
• 单一同位素质量: 303.99523732
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1nc(c(s1)/C(=N/O)/C)C
• Canonical SMILES: O/N=C(/c1sc(nc1C)Cn1cnc(c1Cl)Cl)\C
• InChI: InChI=1S/C10H10Cl2N4OS/c1-5-8(6(2)15-17)18-7(14-5)3-16-4-13-9(11)10(16)12/h4,17H,3H2,1-2H3
• InChIKey: VOPOMBVUSCQNMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-1,3-thiazol-5-yl}ethylidene)hydroxylamine
• IUPAC传统名: N-(1-{2-[(4,5-dichloroimidazol-1-yl)methyl]-4-methyl-1,3-thiazol-5-yl}ethylidene)hydroxylamine
• 别名: 1-{2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-1,3-thiazol-5-yl}ethan-1-one oxime

登记号

• MDL号: MFCD00107906
• PubChem SID: 162069732
• PubChem CID: 9582225

理论计算性质

• Acid pKa: 7.922932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5058833
• LogD (pH = 7.4): 1.3956696
• Log P: 1.5090983
• 摩尔折射率: 72.3296 cm^3
• 极化性: 27.209002 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true