N-(furan-2-ylmethyl)-3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide

• ChemBase编号: 218857
• 分子式: C24H27NO6
• 平均质量: 425.47428
• 单一同位素质量: 425.18383759
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCc1occc1)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)NCc1ccco1)c(=O)o2
• InChI: InChI=1S/C24H27NO6/c1-14-16(7-8-20(26)25-13-15-6-5-11-29-15)23(27)30-22-17-9-10-24(2,3)31-18(17)12-19(28-4)21(14)22/h5-6,11-12H,7-10,13H2,1-4H3,(H,25,26)
• InChIKey: XJQLPZMKIBWEAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide
• IUPAC传统名: N-(furan-2-ylmethyl)-3-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide

登记号

• PubChem SID: 164274767
• PubChem CID: 16408801

理论计算性质

• Acid pKa: 13.259616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1149197
• LogD (pH = 7.4): 3.1149192
• Log P: 3.11492
• 摩尔折射率: 114.6715 cm^3
• 极化性: 44.199932 Å^3
• 极化表面积: 87.0 Å^2
• 可自由旋转的化学键: 6
• 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