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

• ChemBase编号: 211475
• 分子式: C24H23NO5
• 平均质量: 405.44312
• 单一同位素质量: 405.15762284
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C24H23NO5/c1-13-15(3)29-21-11-22-19(9-18(13)21)14(2)20(24(27)30-22)10-23(26)25-12-16-5-7-17(28-4)8-6-16/h5-9,11H,10,12H2,1-4H3,(H,25,26)
• InChIKey: FOGILDTYEBHXCN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267385
• PubChem CID: 4838404

理论计算性质

• Acid pKa: 14.578163
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.458273
• LogD (pH = 7.4): 3.458273
• Log P: 3.458273
• 摩尔折射率: 113.2808 cm^3
• 极化性: 44.281063 Å^3
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 5
• 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