methyl 2-{7-[(2-methoxy-5-nitrophenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetate

• ChemBase编号: 195678
• 分子式: C22H21NO8
• 平均质量: 427.40404
• 单一同位素质量: 427.12671664
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1cc([N+](=O)[O-])ccc1OC)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1cc(ccc1OC)[N+](=O)[O-]
• InChI: InChI=1S/C22H21NO8/c1-12-16-6-8-18(13(2)21(16)31-22(25)17(12)10-20(24)29-4)30-11-14-9-15(23(26)27)5-7-19(14)28-3/h5-9H,10-11H2,1-4H3
• InChIKey: POEGLRCQZJARNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{7-[(2-methoxy-5-nitrophenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetate
• IUPAC传统名: methyl 2-{7-[(2-methoxy-5-nitrophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl}acetate

登记号

• PubChem SID: 164251588
• PubChem CID: 1635598

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.6110618
• LogD (pH = 7.4): 3.6110618
• Log P: 3.6110618
• 摩尔折射率: 111.1281 cm^3
• 极化性: 42.167957 Å^3
• 极化表面积: 116.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds