[amino(2,6-dichloropyridin-4-yl)methylidene]amino 2,2-dimethylpropanoate

• ChemBase编号: 84313
• 分子式: C11H13Cl2N3O2
• 平均质量: 290.14582
• 单一同位素质量: 289.03848203
• SMILES: n1c(cc(cc1Cl)/C(=N/OC(=O)C(C)(C)C)/N)Cl
• Canonical SMILES: N/C(=N\OC(=O)C(C)(C)C)/c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C11H13Cl2N3O2/c1-11(2,3)10(17)18-16-9(14)6-4-7(12)15-8(13)5-6/h4-5H,1-3H3,(H2,14,16)
• InChIKey: PVJLCWRGHJLKSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [amino(2,6-dichloropyridin-4-yl)methylidene]amino 2,2-dimethylpropanoate
• IUPAC传统名: [amino(2,6-dichloropyridin-4-yl)methylidene]amino 2,2-dimethylpropanoate
• 别名: O4-(2,2-dimethylpropanoyl)-2,6-dichloropyridine-4-carbohydroximamide

登记号

• MDL号: MFCD00831550
• PubChem SID: 162071429
• PubChem CID: 5709537

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.263338
• LogD (pH = 7.4): 3.2637281
• Log P: 3.2637331
• 摩尔折射率: 71.5094 cm^3
• 极化性: 27.085384 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true