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

• ChemBase编号: 218024
• 分子式: C25H17NO5
• 平均质量: 411.40618
• 单一同位素质量: 411.11067265
• SMILES: c1(c(NC(=O)c2occc2)c2c(o1)cccc2)c1c2c(oc(=O)c1)cc1c(c2)CCC1
• Canonical SMILES: O=c1oc2cc3CCCc3cc2c(c1)c1oc2c(c1NC(=O)c1ccco1)cccc2
• InChI: InChI=1S/C25H17NO5/c27-22-13-18(17-11-14-5-3-6-15(14)12-21(17)30-22)24-23(16-7-1-2-8-19(16)31-24)26-25(28)20-9-4-10-29-20/h1-2,4,7-13H,3,5-6H2,(H,26,28)
• InChIKey: OVCIOVNWAYMDSC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273934
• PubChem CID: 16408008

理论计算性质

• Acid pKa: 6.6490645
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4272637
• LogD (pH = 7.4): 3.7411013
• Log P: 4.4554996
• 摩尔折射率: 124.6255 cm^3
• 极化性: 43.7833 Å^3
• 极化表面积: 81.68 Å^2
• 可自由旋转的化学键: 3
• 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