ethyl 3-{4,8-dimethyl-7-[(2-methylnaphthalen-1-yl)methoxy]-2-oxo-2H-chromen-3-yl}propanoate

• ChemBase编号: 196162
• 分子式: C28H28O5
• 平均质量: 444.51892
• 单一同位素质量: 444.193674
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1c2c(ccc1C)cccc2)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1c(C)ccc2c1cccc2
• InChI: InChI=1S/C28H28O5/c1-5-31-26(29)15-13-22-18(3)21-12-14-25(19(4)27(21)33-28(22)30)32-16-24-17(2)10-11-20-8-6-7-9-23(20)24/h6-12,14H,5,13,15-16H2,1-4H3
• InChIKey: UTCQVFYHCQRZRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{4,8-dimethyl-7-[(2-methylnaphthalen-1-yl)methoxy]-2-oxo-2H-chromen-3-yl}propanoate
• IUPAC传统名: ethyl 3-{4,8-dimethyl-7-[(2-methylnaphthalen-1-yl)methoxy]-2-oxochromen-3-yl}propanoate

登记号

• PubChem SID: 164252072
• PubChem CID: 1800224

理论计算性质

• LogD (pH = 7.4): 6.1330237
• Log P: 6.1330237
• 摩尔折射率: 128.1812 cm^3
• 极化性: 50.664417 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.1330237

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds