[1-(3-phenyl-1,2-oxazol-5-yl)ethylidene]amino N-(2,6-dichloropyridin-4-yl)carbamate

• ChemBase编号: 86606
• 分子式: C17H12Cl2N4O3
• 平均质量: 391.20818
• 单一同位素质量: 390.02864562
• SMILES: n1c(c2ccccc2)cc(o1)/C(=N/OC(=O)Nc1cc(nc(c1)Cl)Cl)/C
• Canonical SMILES: O=C(Nc1cc(Cl)nc(c1)Cl)O/N=C(/c1onc(c1)c1ccccc1)\C
• InChI: InChI=1S/C17H12Cl2N4O3/c1-10(14-9-13(23-25-14)11-5-3-2-4-6-11)22-26-17(24)20-12-7-15(18)21-16(19)8-12/h2-9H,1H3,(H,20,21,24)
• InChIKey: XVVGUEKZESMHIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3-phenyl-1,2-oxazol-5-yl)ethylidene]amino N-(2,6-dichloropyridin-4-yl)carbamate
• IUPAC传统名: [1-(3-phenyl-1,2-oxazol-5-yl)ethylidene]amino N-(2,6-dichloropyridin-4-yl)carbamate
• 别名: 2,6-dichloro-4-{[({[1-(3-phenylisoxazol-5-yl)ethylidene]amino}oxy)carbonyl]amino}pyridine

登记号

• MDL号: MFCD00816823
• PubChem SID: 162073722
• PubChem CID: 9583107

理论计算性质

• Acid pKa: 11.965442
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.339358
• LogD (pH = 7.4): 4.3393474
• Log P: 4.3393583
• 摩尔折射率: 100.2248 cm^3
• 极化性: 38.021786 Å^3
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true