(1-amino-2-chloroethylidene)amino 3,5-dimethyl-1,2-oxazole-4-carboxylate

• ChemBase编号: 85897
• 分子式: C8H10ClN3O3
• 平均质量: 231.6363
• 单一同位素质量: 231.04106888
• SMILES: n1c(c(c(o1)C)C(=O)O/N=C(\N)/CCl)C
• Canonical SMILES: ClC/C(=N/OC(=O)c1c(C)noc1C)/N
• InChI: InChI=1S/C8H10ClN3O3/c1-4-7(5(2)14-11-4)8(13)15-12-6(10)3-9/h3H2,1-2H3,(H2,10,12)
• InChIKey: QEJATCFXFMNBDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-amino-2-chloroethylidene)amino 3,5-dimethyl-1,2-oxazole-4-carboxylate
• IUPAC传统名: (1-amino-2-chloroethylidene)amino 3,5-dimethyl-1,2-oxazole-4-carboxylate
• 别名: O1-[(3,5-dimethylisoxazol-4-yl)carbonyl]-2-chloroethanehydroximamide

登记号

• MDL号: MFCD00176955
• PubChem SID: 162073013
• PubChem CID: 5799199

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46607155
• LogD (pH = 7.4): 0.46624404
• Log P: 0.46624622
• 摩尔折射率: 54.1681 cm^3
• 极化性: 20.036993 Å^3
• 极化表面积: 90.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true