(4-chloro-3-nitrophenyl)methyl N-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate

• ChemBase编号: 80997
• 分子式: C18H13Cl2N3O5
• 平均质量: 422.21892
• 单一同位素质量: 421.02322589
• SMILES: n1c(c2ccccc2Cl)c(c(o1)C)NC(=O)OCc1ccc(c(c1)[N+](=O)[O-])Cl
• Canonical SMILES: O=C(Nc1c(C)onc1c1ccccc1Cl)OCc1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C18H13Cl2N3O5/c1-10-16(17(22-28-10)12-4-2-3-5-13(12)19)21-18(24)27-9-11-6-7-14(20)15(8-11)23(25)26/h2-8H,9H2,1H3,(H,21,24)
• InChIKey: OKGDDMORJNZDOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-chloro-3-nitrophenyl)methyl N-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
• IUPAC传统名: (4-chloro-3-nitrophenyl)methyl N-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
• 别名: 4-chloro-3-nitrobenzyl N-[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]carbamate

登记号

• MDL号: MFCD00119714
• PubChem SID: 162068116
• PubChem CID: 2776840

理论计算性质

• Acid pKa: 11.447842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.299975
• LogD (pH = 7.4): 5.2999396
• Log P: 5.2999763
• 摩尔折射率: 105.4474 cm^3
• 极化性: 39.95027 Å^3
• 极化表面积: 110.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false