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

• ChemBase编号: 82404
• 分子式: C18H15Cl2N5O2
• 平均质量: 404.25
• 单一同位素质量: 403.06028011
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1cccc(c1)/C(=N/OC(=O)Nc1ccccc1)/N
• Canonical SMILES: O=C(Nc1ccccc1)O/N=C(/c1cccc(c1)Cn1cnc(c1Cl)Cl)\N
• InChI: InChI=1S/C18H15Cl2N5O2/c19-15-16(20)25(11-22-15)10-12-5-4-6-13(9-12)17(21)24-27-18(26)23-14-7-2-1-3-8-14/h1-9,11H,10H2,(H2,21,24)(H,23,26)
• InChIKey: OIJWHPPCTROQBS-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 N-phenylcarbamate
• IUPAC传统名: [amino({3-[(4,5-dichloroimidazol-1-yl)methyl]phenyl})methylidene]amino N-phenylcarbamate
• 别名: N'-[(anilinocarbonyl)oxy]-3-[(4,5-dichloro-1H-imidazol-1-yl)methyl]benzenecarboximidamide

登记号

• MDL号: MFCD00123039
• PubChem SID: 162069523
• PubChem CID: 9582206

理论计算性质

• Acid pKa: 12.376838
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9054172
• LogD (pH = 7.4): 3.9139667
• Log P: 3.9140809
• 摩尔折射率: 106.4996 cm^3
• 极化性: 39.452843 Å^3
• 极化表面积: 94.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true