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

• ChemBase编号: 211258
• 分子式: C25H25NO6
• 平均质量: 435.4691
• 单一同位素质量: 435.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)Cc2c(=O)oc3c(c2C)cc2c(c3)oc(c2C)C)ccc1OC
• InChI: InChI=1S/C25H25NO6/c1-13-15(3)31-21-11-22-18(9-17(13)21)14(2)19(25(28)32-22)10-24(27)26-12-16-6-7-20(29-4)23(8-16)30-5/h6-9,11H,10,12H2,1-5H3,(H,26,27)
• InChIKey: ZCMWOAKJGUEXJQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267168
• PubChem CID: 4837950

理论计算性质

• Acid pKa: 14.534001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3006017
• LogD (pH = 7.4): 3.3006017
• Log P: 3.3006017
• 摩尔折射率: 119.744 cm^3
• 极化性: 46.80292 Å^3
• 极化表面积: 87.0 Å^2
• 可自由旋转的化学键: 6
• 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