2,6-dimethoxy-N-(2-{2-oxo-2H,6H,7H,8H-cyclopenta[g]chromen-4-yl}-1-benzofuran-3-yl)benzamide

• ChemBase编号: 218978
• 分子式: C29H23NO6
• 平均质量: 481.49602
• 单一同位素质量: 481.15253746
• SMILES: c1(c(NC(=O)c2c(OC)cccc2OC)c2c(o1)cccc2)c1c2c(oc(=O)c1)cc1c(c2)CCC1
• Canonical SMILES: COc1cccc(c1C(=O)Nc1c2ccccc2oc1c1cc(=O)oc2c1cc1CCCc1c2)OC
• InChI: InChI=1S/C29H23NO6/c1-33-22-11-6-12-23(34-2)26(22)29(32)30-27-18-9-3-4-10-21(18)36-28(27)20-15-25(31)35-24-14-17-8-5-7-16(17)13-19(20)24/h3-4,6,9-15H,5,7-8H2,1-2H3,(H,30,32)
• InChIKey: ZWJRLIHDXKXRBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-N-(2-{2-oxo-2H,6H,7H,8H-cyclopenta[g]chromen-4-yl}-1-benzofuran-3-yl)benzamide
• IUPAC传统名: 2,6-dimethoxy-N-(2-{2-oxo-6H,7H,8H-cyclopenta[g]chromen-4-yl}-1-benzofuran-3-yl)benzamide

登记号

• PubChem SID: 164274888
• PubChem CID: 16408911

理论计算性质

• Acid pKa: 7.3400674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.0739913
• LogD (pH = 7.4): 4.7720375
• Log P: 5.0799108
• 摩尔折射率: 145.161 cm^3
• 极化性: 51.94967 Å^3
• 极化表面积: 87.0 Å^2
• 可自由旋转的化学键: 5
• 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