N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 218461
• 分子式: C27H29NO6
• 平均质量: 463.52226
• 单一同位素质量: 463.19948765
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCc1cc(c(cc1)OC)OC)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: COc1cc(CCNC(=O)Cc2c(=O)oc3c(c2C)cc2c(c3C)oc(c2C)C)ccc1OC
• InChI: InChI=1S/C27H29NO6/c1-14-17(4)33-25-16(3)26-20(12-19(14)25)15(2)21(27(30)34-26)13-24(29)28-10-9-18-7-8-22(31-5)23(11-18)32-6/h7-8,11-12H,9-10,13H2,1-6H3,(H,28,29)
• InChIKey: FVIUJCFPTXXUBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164274371
• PubChem CID: 4914315

理论计算性质

• Acid pKa: 14.691137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1026845
• LogD (pH = 7.4): 4.1026845
• Log P: 4.1026845
• 摩尔折射率: 129.5402 cm^3
• 极化性: 50.410557 Å^3
• 极化表面积: 87.0 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