N-[2-(7,8-dimethyl-2-oxo-2H-chromen-4-yl)-1-benzofuran-3-yl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 218234
• 分子式: C27H19NO6
• 平均质量: 453.44286
• 单一同位素质量: 453.12123733
• SMILES: c1(c(NC(=O)c2cc3c(OCO3)cc2)c2c(o1)cccc2)c1c2c(oc(=O)c1)c(c(cc2)C)C
• Canonical SMILES: O=c1cc(c2oc3c(c2NC(=O)c2ccc4c(c2)OCO4)cccc3)c2c(o1)c(C)c(cc2)C
• InChI: InChI=1S/C27H19NO6/c1-14-7-9-17-19(12-23(29)34-25(17)15(14)2)26-24(18-5-3-4-6-20(18)33-26)28-27(30)16-8-10-21-22(11-16)32-13-31-21/h3-12H,13H2,1-2H3,(H,28,30)
• InChIKey: BXVQBFMECKITQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7,8-dimethyl-2-oxo-2H-chromen-4-yl)-1-benzofuran-3-yl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[2-(7,8-dimethyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]-2H-1,3-benzodioxole-5-carboxamide

登记号

• PubChem SID: 164274144
• PubChem CID: 16408209

理论计算性质

• Acid pKa: 8.1571455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.036736
• LogD (pH = 7.4): 4.971402
• Log P: 5.037644
• 摩尔折射率: 135.2027 cm^3
• 极化性: 48.264675 Å^3
• 极化表面积: 87.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds