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

• ChemBase编号: 218775
• 分子式: C29H25NO7
• 平均质量: 499.5113
• 单一同位素质量: 499.16310215
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)Cc2c(=O)oc3c(c2C)cc2c(c3)occ2c2ccccc2)cc(c1OC)OC
• InChI: InChI=1S/C29H25NO7/c1-16-19-12-21-22(17-8-6-5-7-9-17)15-36-23(21)14-24(19)37-29(32)20(16)13-27(31)30-18-10-25(33-2)28(35-4)26(11-18)34-3/h5-12,14-15H,13H2,1-4H3,(H,30,31)
• InChIKey: TYOOFPSRZWTUHG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274685
• PubChem CID: 16408723

理论计算性质

• Acid pKa: 10.938546
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.370267
• LogD (pH = 7.4): 4.370143
• Log P: 4.3702683
• 摩尔折射率: 138.0983 cm^3
• 极化性: 54.89532 Å^3
• 极化表面积: 96.23 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