methyl 2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxo-2-propyl-4H-chromen-7-yl]oxy}acetate

• ChemBase编号: 183416
• 分子式: C26H28O7
• 平均质量: 452.49632
• 单一同位素质量: 452.18350324
• SMILES: c1(c(=O)c2c(oc1CCC)cc(c(c2)CC)OCC(=O)OC)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCCc1oc2cc(OCC(=O)OC)c(cc2c(=O)c1c1ccc2c(c1)OCCCO2)CC
• InChI: InChI=1S/C26H28O7/c1-4-7-20-25(17-8-9-19-23(13-17)31-11-6-10-30-19)26(28)18-12-16(5-2)21(14-22(18)33-20)32-15-24(27)29-3/h8-9,12-14H,4-7,10-11,15H2,1-3H3
• InChIKey: SRRPPYOIYQCMJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxo-2-propyl-4H-chromen-7-yl]oxy}acetate
• IUPAC传统名: methyl 2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxo-2-propylchromen-7-yl]oxy}acetate

登记号

• PubChem SID: 164239326
• PubChem CID: 984041

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.5040207
• LogD (pH = 7.4): 4.5040207
• Log P: 4.5040207
• 摩尔折射率: 123.4662 cm^3
• 极化性: 47.531727 Å^3
• 极化表面积: 80.29 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: Rare Derivatives of Natural Compounds