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

• ChemBase编号: 219931
• 分子式: C23H25NO6
• 平均质量: 411.4477
• 单一同位素质量: 411.16818753
• SMILES: c1(c2c(oc(=O)c1CC(=O)NCc1occc1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NCc1ccco1)c(=O)o2
• InChI: InChI=1S/C23H25NO6/c1-13-16(10-19(25)24-12-14-6-5-9-28-14)22(26)29-21-15-7-8-23(2,3)30-17(15)11-18(27-4)20(13)21/h5-6,9,11H,7-8,10,12H2,1-4H3,(H,24,25)
• InChIKey: MALBKSNLGKSNBP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275841
• PubChem CID: 17571798

理论计算性质

• Acid pKa: 13.053231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.670351
• LogD (pH = 7.4): 2.6703503
• Log P: 2.6703513
• 摩尔折射率: 110.0705 cm^3
• 极化性: 42.36494 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds