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

• ChemBase编号: 213762
• 分子式: C26H25NO5
• 平均质量: 431.4804
• 单一同位素质量: 431.17327291
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)c1ccccc1)c2)C)CC(=O)NCC1OCCC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)NCC1CCCO1
• InChI: InChI=1S/C26H25NO5/c1-15-19-11-21-23(31-16(2)25(21)17-7-4-3-5-8-17)13-22(19)32-26(29)20(15)12-24(28)27-14-18-9-6-10-30-18/h3-5,7-8,11,13,18H,6,9-10,12,14H2,1-2H3,(H,27,28)
• InChIKey: VDZHVRULTYAQNF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269672
• PubChem CID: 4868890

理论计算性质

• Acid pKa: 14.666222
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.443864
• LogD (pH = 7.4): 3.443864
• Log P: 3.443864
• 摩尔折射率: 120.5547 cm^3
• 极化性: 48.700596 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