2-{4,9-dimethyl-7-oxo-3-phenyl-7H-furo[2,3-f]chromen-8-yl}-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 213735
• 分子式: C26H25NO5
• 平均质量: 431.4804
• 单一同位素质量: 431.17327291
• SMILES: c1(c2c3c(c(co3)c3ccccc3)c(cc2oc(=O)c1CC(=O)NCC1OCCC1)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)c1ccccc1)NCC1CCCO1
• InChI: InChI=1S/C26H25NO5/c1-15-11-21-24(25-23(15)20(14-31-25)17-7-4-3-5-8-17)16(2)19(26(29)32-21)12-22(28)27-13-18-9-6-10-30-18/h3-5,7-8,11,14,18H,6,9-10,12-13H2,1-2H3,(H,27,28)
• InChIKey: NVSPQMTUSNDPJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4,9-dimethyl-7-oxo-3-phenyl-7H-furo[2,3-f]chromen-8-yl}-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-{4,9-dimethyl-7-oxo-3-phenylfuro[2,3-f]chromen-8-yl}-N-(oxolan-2-ylmethyl)acetamide

登记号

• PubChem SID: 164269645
• PubChem CID: 4868845

理论计算性质

• Acid pKa: 14.645925
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7577243
• LogD (pH = 7.4): 3.7577243
• Log P: 3.7577243
• 摩尔折射率: 120.4462 cm^3
• 极化性: 48.70445 Å^3
• 极化表面积: 77.77 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