methyl 4-({[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl]oxy}methyl)benzoate

• ChemBase编号: 196661
• 分子式: C23H22O7
• 平均质量: 410.41658
• 单一同位素质量: 410.13655304
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1ccc(C(=O)OC)cc1)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C23H22O7/c1-13-17-9-10-19(29-12-15-5-7-16(8-6-15)22(25)28-4)14(2)21(17)30-23(26)18(13)11-20(24)27-3/h5-10H,11-12H2,1-4H3
• InChIKey: YZZXZCPEYWQJIZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252571
• PubChem CID: 1304670

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8322258
• LogD (pH = 7.4): 3.8322258
• Log P: 3.8322258
• 摩尔折射率: 109.3655 cm^3
• 极化性: 42.153538 Å^3
• 极化表面积: 88.13 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