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

• ChemBase编号: 95870
• 分子式: C19H13Cl2F3N4O2
• 平均质量: 457.2333296
• 单一同位素质量: 456.0367657
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1cccc(c1)/C(=N/OC(=O)c1ccc(cc1)C(F)(F)F)/N
• Canonical SMILES: N/C(=N\OC(=O)c1ccc(cc1)C(F)(F)F)/c1cccc(c1)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C19H13Cl2F3N4O2/c20-15-16(21)28(10-26-15)9-11-2-1-3-13(8-11)17(25)27-30-18(29)12-4-6-14(7-5-12)19(22,23)24/h1-8,10H,9H2,(H2,25,27)
• InChIKey: YHLCNYRMKDBTGS-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 4-(trifluoromethyl)benzoate
• IUPAC传统名: [amino({3-[(4,5-dichloroimidazol-1-yl)methyl]phenyl})methylidene]amino 4-(trifluoromethyl)benzoate
• 别名: O1-[4-(trifluoromethyl)benzoyl]-3-[(4,5-dichloro-1H-imidazol-1-yl)methyl]benzene-1-carbohydroximamide

登记号

• MDL号: MFCD09998119
• PubChem SID: 162082519
• PubChem CID: 9582298

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.926979
• LogD (pH = 7.4): 4.9382596
• Log P: 4.9384046
• 摩尔折射率: 108.012 cm^3
• 极化性: 39.51306 Å^3
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true