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

• ChemBase编号: 219857
• 分子式: C26H31NO6
• 平均质量: 453.52744
• 单一同位素质量: 453.21513772
• SMILES: c1(c2c(oc(=O)c1CC(=O)NC(CCc1occc1)C)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NC(CCc1ccco1)C)c(=O)o2
• InChI: InChI=1S/C26H31NO6/c1-15(8-9-17-7-6-12-31-17)27-22(28)13-19-16(2)23-21(30-5)14-20-18(24(23)32-25(19)29)10-11-26(3,4)33-20/h6-7,12,14-15H,8-11,13H2,1-5H3,(H,27,28)
• InChIKey: WDQFKSZCFUYQOB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275767
• PubChem CID: 17571738

理论计算性质

• Acid pKa: 14.482295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6642485
• LogD (pH = 7.4): 3.6642485
• Log P: 3.6642487
• 摩尔折射率: 123.9993 cm^3
• 极化性: 47.873695 Å^3
• 极化表面积: 87.0 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