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

• ChemBase编号: 213794
• 分子式: C23H25NO6
• 平均质量: 411.4477
• 单一同位素质量: 411.16818753
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)NCc2occc2)OC(CC1)(C)C
• Canonical SMILES: O=C(NCc1ccco1)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C23H25NO6/c1-13-14(2)22(26)29-21-16-7-8-23(3,4)30-17(16)10-18(20(13)21)28-12-19(25)24-11-15-6-5-9-27-15/h5-6,9-10H,7-8,11-12H2,1-4H3,(H,24,25)
• InChIKey: BWHHTYGQTQWLHV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269704
• PubChem CID: 4868938

理论计算性质

• Acid pKa: 12.522518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0240076
• LogD (pH = 7.4): 3.0240047
• Log P: 3.0240076
• 摩尔折射率: 109.8887 cm^3
• 极化性: 42.36452 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