4-[2-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamido)ethyl]phenyl acetate

• ChemBase编号: 219252
• 分子式: C27H29NO6
• 平均质量: 463.52226
• 单一同位素质量: 463.19948765
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCCc1ccc(OC(=O)C)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NCCc1ccc(cc1)OC(=O)C
• InChI: InChI=1S/C27H29NO6/c1-16-21-13-19-9-11-27(3,4)34-23(19)15-24(21)33-26(31)22(16)14-25(30)28-12-10-18-5-7-20(8-6-18)32-17(2)29/h5-8,13,15H,9-12,14H2,1-4H3,(H,28,30)
• InChIKey: WJQVILUIWSLJBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamido)ethyl]phenyl acetate
• IUPAC传统名: 4-[2-(2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamido)ethyl]phenyl acetate

登记号

• PubChem SID: 164275162
• PubChem CID: 16409167

理论计算性质

• Acid pKa: 14.671935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.663698
• LogD (pH = 7.4): 3.663698
• Log P: 3.663698
• 摩尔折射率: 127.1038 cm^3
• 极化性: 49.221413 Å^3
• 极化表面积: 90.93 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