2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl N-[2,2,2-trichloro-1-(dibenzylamino)ethyl]carbamate

• ChemBase编号: 80322
• 分子式: C23H24Cl3N5O4
• 平均质量: 540.82676
• 单一同位素质量: 539.08938731
• SMILES: n1(c(cnc1C)[N+](=O)[O-])CCOC(=O)NC(N(Cc1ccccc1)Cc1ccccc1)C(Cl)(Cl)Cl
• Canonical SMILES: O=C(NC(C(Cl)(Cl)Cl)N(Cc1ccccc1)Cc1ccccc1)OCCn1c(C)ncc1[N+](=O)[O-]
• InChI: InChI=1S/C23H24Cl3N5O4/c1-17-27-14-20(31(33)34)30(17)12-13-35-22(32)28-21(23(24,25)26)29(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-11,14,21H,12-13,15-16H2,1H3,(H,28,32)
• InChIKey: FEELVKXQLZRVSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl N-[2,2,2-trichloro-1-(dibenzylamino)ethyl]carbamate
• IUPAC传统名: 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[2,2,2-trichloro-1-(dibenzylamino)ethyl]carbamate
• 别名: 2-(2-methyl-5-nitro-1H-1-imidazolyl)ethyl N-[2,2,2-trichloro-1-(dibenzylamino)ethyl]carbamate

登记号

• MDL号: MFCD00562879
• PubChem SID: 162067442
• PubChem CID: 2776010

理论计算性质

• Acid pKa: 10.47045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.2389607
• LogD (pH = 7.4): 5.2402234
• Log P: 5.2405705
• 摩尔折射率: 135.8818 cm^3
• 极化性: 51.923992 Å^3
• 极化表面积: 105.21 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false