[1-(2-azidophenyl)ethylidene]amino N-(3-chlorophenyl)carbamate

• ChemBase编号: 81363
• 分子式: C15H12ClN5O2
• 平均质量: 329.74108
• 单一同位素质量: 329.06795233
• SMILES: [N+](=[N-])=Nc1c(cccc1)/C(=N/OC(=O)Nc1cc(ccc1)Cl)/C
• Canonical SMILES: [N-]=[N+]=Nc1ccccc1/C(=N/OC(=O)Nc1cccc(c1)Cl)/C
• InChI: InChI=1S/C15H12ClN5O2/c1-10(13-7-2-3-8-14(13)19-21-17)20-23-15(22)18-12-6-4-5-11(16)9-12/h2-9H,1H3,(H,18,22)
• InChIKey: SJXLVDZEJPGPRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-azidophenyl)ethylidene]amino N-(3-chlorophenyl)carbamate
• IUPAC传统名: [1-(2-azidophenyl)ethylidene]amino N-(3-chlorophenyl)carbamate
• 别名: 1-[2-({[(3-chloroanilino)carbonyl]oxy}ethanimidoyl)phenyl]triaza-1,2-dien-2-ium

登记号

• MDL号: MFCD00145554
• PubChem SID: 162068482
• PubChem CID: 9582157

理论计算性质

• Acid pKa: 4.443815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.5117407
• LogD (pH = 7.4): 4.501472
• Log P: 4.6153793
• 摩尔折射率: 89.6582 cm^3
• 极化性: 32.204666 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true