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

• ChemBase编号: 212658
• 分子式: C26H27NO6
• 平均质量: 449.49568
• 单一同位素质量: 449.18383759
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)Cc2c(=O)oc3c(c2C)cc2c(c3)oc(c2C)C)ccc1OC
• InChI: InChI=1S/C26H27NO6/c1-14-16(3)32-22-13-23-19(11-18(14)22)15(2)20(26(29)33-23)12-25(28)27-9-8-17-6-7-21(30-4)24(10-17)31-5/h6-7,10-11,13H,8-9,12H2,1-5H3,(H,27,28)
• InChIKey: OHQPRDAEDIMMEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{2,3,5-trimethyl-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-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164268568
• PubChem CID: 4965517

理论计算性质

• Acid pKa: 14.662765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.589263
• LogD (pH = 7.4): 3.589263
• Log P: 3.589263
• 摩尔折射率: 124.499 cm^3
• 极化性: 48.645283 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