(1-chlorobutylidene)amino N-(3-chloro-4-fluorophenyl)carbamate

• ChemBase编号: 96286
• 分子式: C11H11Cl2FN2O2
• 平均质量: 293.1216432
• 单一同位素质量: 292.01816118
• SMILES: N(=C(\Cl)/CCC)\OC(=O)Nc1ccc(c(c1)Cl)F
• Canonical SMILES: CCC/C(=N/OC(=O)Nc1ccc(c(c1)Cl)F)/Cl
• InChI: InChI=1S/C11H11Cl2FN2O2/c1-2-3-10(13)16-18-11(17)15-7-4-5-9(14)8(12)6-7/h4-6H,2-3H2,1H3,(H,15,17)
• InChIKey: NWDZWPMTYCIHBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-chlorobutylidene)amino N-(3-chloro-4-fluorophenyl)carbamate
• IUPAC传统名: (1-chlorobutylidene)amino N-(3-chloro-4-fluorophenyl)carbamate
• 别名: N-{[(3-chloro-4-fluoroanilino)carbonyl]oxy}butanimidoyl chloride

登记号

• MDL号: MFCD00849999
• PubChem SID: 162082935
• PubChem CID: 9582314

理论计算性质

• Acid pKa: 12.372143
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2619066
• LogD (pH = 7.4): 4.2619023
• Log P: 4.2619066
• 摩尔折射率: 68.8563 cm^3
• 极化性: 25.771769 Å^3
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true