(4,5-dichloro-1H-imidazol-1-yl)methyl N-(3-chlorophenyl)carbamate

• ChemBase编号: 82649
• 分子式: C11H8Cl3N3O2
• 平均质量: 320.55912
• 单一同位素质量: 318.96820955
• SMILES: n1(c(c(Cl)nc1)Cl)COC(=O)Nc1cc(ccc1)Cl
• Canonical SMILES: O=C(Nc1cccc(c1)Cl)OCn1cnc(c1Cl)Cl
• InChI: InChI=1S/C11H8Cl3N3O2/c12-7-2-1-3-8(4-7)16-11(18)19-6-17-5-15-9(13)10(17)14/h1-5H,6H2,(H,16,18)
• InChIKey: PHIRIKSXQTZDMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4,5-dichloro-1H-imidazol-1-yl)methyl N-(3-chlorophenyl)carbamate
• IUPAC传统名: (4,5-dichloroimidazol-1-yl)methyl N-(3-chlorophenyl)carbamate
• 别名: (4,5-dichloro-1H-imidazol-1-yl)methyl N-(3-chlorophenyl)carbamate

登记号

• MDL号: MFCD00114445
• PubChem SID: 162069768
• PubChem CID: 2778890

理论计算性质

• Acid pKa: 12.83831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.593592
• LogD (pH = 7.4): 3.5945828
• Log P: 3.594597
• 摩尔折射率: 74.7714 cm^3
• 极化性: 28.25939 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true