4-[2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)ethyl]phenyl acetate

• ChemBase编号: 219596
• 分子式: C26H25NO6
• 平均质量: 447.4798
• 单一同位素质量: 447.16818753
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)NCCc1ccc(OC(=O)C)cc1)C)c(co3)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)NCCc1ccc(cc1)OC(=O)C
• InChI: InChI=1S/C26H25NO6/c1-14-11-21-24(25-23(14)15(2)13-31-25)16(3)20(26(30)33-21)12-22(29)27-10-9-18-5-7-19(8-6-18)32-17(4)28/h5-8,11,13H,9-10,12H2,1-4H3,(H,27,29)
• InChIKey: NRGOBKIYVNXLHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)ethyl]phenyl acetate
• IUPAC传统名: 4-[2-(2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)ethyl]phenyl acetate

登记号

• PubChem SID: 164275506
• PubChem CID: 16409492

理论计算性质

• Acid pKa: 14.639857
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8257265
• LogD (pH = 7.4): 3.8257265
• Log P: 3.8257265
• 摩尔折射率: 122.5965 cm^3
• 极化性: 48.039227 Å^3
• 极化表面积: 94.84 Å^2
• 可自由旋转的化学键: 7
• 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