[amino({3-[(4,5-dichloro-1H-imidazol-1-yl)methyl]phenyl})methylidene]amino 2-chlorobenzoate

• ChemBase编号: 82403
• 分子式: C18H13Cl3N4O2
• 平均质量: 423.68042
• 单一同位素质量: 422.01040872
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1cccc(c1)/C(=N/OC(=O)c1c(cccc1)Cl)/N
• Canonical SMILES: N/C(=N\OC(=O)c1ccccc1Cl)/c1cccc(c1)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C18H13Cl3N4O2/c19-14-7-2-1-6-13(14)18(26)27-24-17(22)12-5-3-4-11(8-12)9-25-10-23-15(20)16(25)21/h1-8,10H,9H2,(H2,22,24)
• InChIKey: RWIBMUAQBVRYBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [amino({3-[(4,5-dichloro-1H-imidazol-1-yl)methyl]phenyl})methylidene]amino 2-chlorobenzoate
• IUPAC传统名: [amino({3-[(4,5-dichloroimidazol-1-yl)methyl]phenyl})methylidene]amino 2-chlorobenzoate
• 别名: O1-(2-chlorobenzoyl)-3-[(4,5-dichloro-1H-imidazol-1-yl)methyl]benzene-1-carbohydroximamide

登记号

• MDL号: MFCD00106613
• PubChem SID: 162069522
• PubChem CID: 9582205

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6532626
• LogD (pH = 7.4): 4.664457
• Log P: 4.664601
• 摩尔折射率: 106.8431 cm^3
• 极化性: 40.223515 Å^3
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true