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

• ChemBase编号: 214179
• 分子式: C26H25NO5
• 平均质量: 431.4804
• 单一同位素质量: 431.17327291
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC1OCCC1)C)cc1c(c2C)occ1c1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccccc1)NCC1CCCO1
• InChI: InChI=1S/C26H25NO5/c1-15-19-11-21-22(17-7-4-3-5-8-17)14-31-24(21)16(2)25(19)32-26(29)20(15)12-23(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: AUCZCGLSITYYQE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270089
• PubChem CID: 4869595

理论计算性质

• Acid pKa: 14.713498
• 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: 48.70318 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