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

• ChemBase编号: 197959
• 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)CCC(=O)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C25H25NO6/c1-13-15(3)31-21-12-22-19(11-18(13)21)14(2)17(25(28)32-22)7-9-24(27)26-20-8-6-16(29-4)10-23(20)30-5/h6,8,10-12H,7,9H2,1-5H3,(H,26,27)
• InChIKey: XPWHZBPZAHGMIH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253869
• PubChem CID: 1752077

理论计算性质

• 质子供体: 1
• LogD (pH = 5.5): 4.0382657
• LogD (pH = 7.4): 4.0382643
• Log P: 4.0382657
• 摩尔折射率: 121.2908 cm^3
• 极化性: 46.794067 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
• Acid pKa: 12.798215
• 质子受体: 4

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds