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

• ChemBase编号: 219521
• 分子式: C27H27NO6
• 平均质量: 461.50638
• 单一同位素质量: 461.18383759
• SMILES: c12c(c(c(=O)oc2cc(c2c1oc(c2C)C)C)CC(=O)NCCc1ccc(OC(=O)C)cc1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C)NCCc1ccc(cc1)OC(=O)C
• InChI: InChI=1S/C27H27NO6/c1-14-12-22-25(26-24(14)15(2)17(4)32-26)16(3)21(27(31)34-22)13-23(30)28-11-10-19-6-8-20(9-7-19)33-18(5)29/h6-9,12H,10-11,13H2,1-5H3,(H,28,30)
• InChIKey: PLAXAJCHRHDFTK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275431
• PubChem CID: 16409423

理论计算性质

• Acid pKa: 14.656568
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0252876
• LogD (pH = 7.4): 4.0252876
• Log P: 4.0252876
• 摩尔折射率: 127.7462 cm^3
• 极化性: 49.80158 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