(1-chloropropylidene)amino N-(5-methyl-1,2-oxazol-3-yl)carbamate

• ChemBase编号: 85277
• 分子式: C8H10ClN3O3
• 平均质量: 231.6363
• 单一同位素质量: 231.04106888
• SMILES: n1c(NC(=O)O/N=C(\Cl)/CC)cc(o1)C
• Canonical SMILES: CC/C(=N/OC(=O)Nc1noc(c1)C)/Cl
• InChI: InChI=1S/C8H10ClN3O3/c1-3-6(9)11-15-8(13)10-7-4-5(2)14-12-7/h4H,3H2,1-2H3,(H,10,12,13)
• InChIKey: BZUQYCMIDPTDIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-chloropropylidene)amino N-(5-methyl-1,2-oxazol-3-yl)carbamate
• IUPAC传统名: (1-chloropropylidene)amino N-(5-methyl-1,2-oxazol-3-yl)carbamate
• 别名: N-({[(5-methylisoxazol-3-yl)amino]carbonyl}oxy)propanimidoyl chloride

登记号

• MDL号: MFCD00852319
• PubChem SID: 162072393
• PubChem CID: 9582841

理论计算性质

• Acid pKa: 12.081305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2291555
• LogD (pH = 7.4): 2.2291472
• Log P: 2.2291558
• 摩尔折射率: 56.1393 cm^3
• 极化性: 20.140072 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true