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

• ChemBase编号: 212601
• 分子式: C26H27NO6
• 平均质量: 449.49568
• 单一同位素质量: 449.18383759
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCc1cc(c(cc1)OC)OC)C)cc1c(c2C)occ1C
• Canonical SMILES: COc1cc(CCNC(=O)Cc2c(=O)oc3c(c2C)cc2c(c3C)occ2C)ccc1OC
• InChI: InChI=1S/C26H27NO6/c1-14-13-32-24-16(3)25-19(11-18(14)24)15(2)20(26(29)33-25)12-23(28)27-9-8-17-6-7-21(30-4)22(10-17)31-5/h6-7,10-11,13H,8-9,12H2,1-5H3,(H,27,28)
• InChIKey: IVLNPEHOQBVOIN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268511
• PubChem CID: 4965326

理论计算性质

• Acid pKa: 14.7079935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.903123
• LogD (pH = 7.4): 3.903123
• Log P: 3.9031231
• 摩尔折射率: 124.3905 cm^3
• 极化性: 48.647926 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