5-fluoro-2-nitrophenyl (3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylate

• ChemBase编号: 95419
• 分子式: C18H14FNO7
• 平均质量: 375.3046632
• 单一同位素质量: 375.07543001
• SMILES: [N+](=O)(c1c(cc(cc1)F)OC(=O)[C@@H]1C(c2ccccc2OC)OC(=O)C1)[O-]
• Canonical SMILES: COc1ccccc1C1OC(=O)C[C@@H]1C(=O)Oc1cc(F)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C18H14FNO7/c1-25-14-5-3-2-4-11(14)17-12(9-16(21)27-17)18(22)26-15-8-10(19)6-7-13(15)20(23)24/h2-8,12,17H,9H2,1H3/t12-,17?/m0/s1
• InChIKey: KZCCZGYXUKCONJ-WHUIICBVSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-nitrophenyl (3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylate
• IUPAC传统名: 5-fluoro-2-nitrophenyl (3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylate
• 别名: 5-fluoro-2-nitrophenyl 2-(2-methoxyphenyl)-5-oxotetrahydrofuran-3-carboxylate

登记号

• MDL号: MFCD00829006
• PubChem SID: 162082068
• PubChem CID: 44717430

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0413108
• LogD (pH = 7.4): 3.0413108
• Log P: 3.0413108
• 摩尔折射率: 89.2278 cm^3
• 极化性: 34.16501 Å^3
• 极化表面积: 107.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true