4-(cyanomethyl)phenyl N-phenylcarbamate

• ChemBase编号: 79071
• 分子式: C15H12N2O2
• 平均质量: 252.26798
• 单一同位素质量: 252.08987763
• SMILES: N#CCc1ccc(cc1)OC(=O)Nc1ccccc1
• Canonical SMILES: N#CCc1ccc(cc1)OC(=O)Nc1ccccc1
• InChI: InChI=1S/C15H12N2O2/c16-11-10-12-6-8-14(9-7-12)19-15(18)17-13-4-2-1-3-5-13/h1-9H,10H2,(H,17,18)
• InChIKey: MIZOYFZCTNZOGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyanomethyl)phenyl N-phenylcarbamate
• IUPAC传统名: 4-(cyanomethyl)phenyl N-phenylcarbamate
• 别名: 4-(cyanomethyl)phenyl N-phenylcarbamate

登记号

• CAS号: 175135-37-2
• MDL号: MFCD00067748
• PubChem SID: 162043834
• PubChem CID: 2774655

理论计算性质

• Acid pKa: 12.828397
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.183903
• LogD (pH = 7.4): 3.1839013
• Log P: 3.183903
• 摩尔折射率: 72.6091 cm^3
• 极化性: 27.147806 Å^3
• 极化表面积: 62.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true