2-(benzyloxy)-1-methoxy-4-(1-methoxy-2-nitroethyl)benzene

• ChemBase编号: 161798
• 分子式: C17H19NO5
• 平均质量: 317.33646
• 单一同位素质量: 317.12632271
• SMILES: c1c(c(cc(c1)C(C[N+](=O)[O-])OC)OCc1ccccc1)OC
• Canonical SMILES: COc1ccc(cc1OCc1ccccc1)C(C[N+](=O)[O-])OC
• InChI: InChI=1S/C17H19NO5/c1-21-15-9-8-14(17(22-2)11-18(19)20)10-16(15)23-12-13-6-4-3-5-7-13/h3-10,17H,11-12H2,1-2H3
• InChIKey: VHENNGKCCKIURS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-1-methoxy-4-(1-methoxy-2-nitroethyl)benzene
• IUPAC传统名: 2-(benzyloxy)-1-methoxy-4-(1-methoxy-2-nitroethyl)benzene
• 别名: 1-Methoxy-1-(3-benzyloxy-4-methoxyphenyl)-2-nitroethane; 1-Methoxy-4-(1-methoxy-2-nitroethyl)-2-(phenylmethoxy)benzene; 2-Benzyloxy-1-methoxy-4-(1-methoxy-2-nitroethyl)benzene

登记号

• CAS号: 29973-92-0
• PubChem SID: 162255933
• PubChem CID: 53434929

理论计算性质

• Acid pKa: 7.0268135
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1532216
• LogD (pH = 7.4): 2.6405735
• Log P: 3.1659298
• 摩尔折射率: 85.4529 cm^3
• 极化性: 33.08389 Å^3
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - B286410

Papaverine intermediate.

参考文献

• Chen, C., et al.: J. Pharm. Sci., 60, 1634 (1971)