2-formyl-6-methoxyphenyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

• ChemBase编号: 81081
• 分子式: C19H13Cl2NO5
• 平均质量: 406.21622
• 单一同位素质量: 405.01707788
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)C(=O)Oc1c(cccc1OC)C=O
• Canonical SMILES: COc1cccc(c1OC(=O)c1c(C)onc1c1c(Cl)cccc1Cl)C=O
• InChI: InChI=1S/C19H13Cl2NO5/c1-10-15(17(22-27-10)16-12(20)6-4-7-13(16)21)19(24)26-18-11(9-23)5-3-8-14(18)25-2/h3-9H,1-2H3
• InChIKey: LSPNVYBANBTGMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-formyl-6-methoxyphenyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
• IUPAC传统名: 2-formyl-6-methoxyphenyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
• 别名: 2-formyl-6-methoxyphenyl 3-(2,6-dichlorophenyl)-5-methylisoxazole-4-carboxylate

登记号

• MDL号: MFCD00114131
• PubChem SID: 162068200
• PubChem CID: 2776914

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.994784
• LogD (pH = 7.4): 4.994784
• Log P: 4.994784
• 摩尔折射率: 101.8736 cm^3
• 极化性: 39.441036 Å^3
• 极化表面积: 78.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true