N-(furan-2-ylmethyl)-2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 211874
• 分子式: C22H21NO5
• 平均质量: 379.40584
• 单一同位素质量: 379.14197278
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCc1occc1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NCc1ccco1
• InChI: InChI=1S/C22H21NO5/c1-11-14(4)27-20-13(3)21-17(8-16(11)20)12(2)18(22(25)28-21)9-19(24)23-10-15-6-5-7-26-15/h5-8H,9-10H2,1-4H3,(H,23,24)
• InChIKey: UOJZCVNJMLZZIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164267784
• PubChem CID: 4839313

理论计算性质

• Acid pKa: 13.202413
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1896124
• LogD (pH = 7.4): 3.1896117
• Log P: 3.1896124
• 摩尔折射率: 104.2497 cm^3
• 极化性: 40.39882 Å^3
• 极化表面积: 81.68 Å^2
• 可自由旋转的化学键: 4
• 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