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

• ChemBase编号: 213848
• 分子式: C25H25NO5
• 平均质量: 419.4697
• 单一同位素质量: 419.17327291
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)c1ccccc1)c2)C)CC(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C25H25NO5/c1-15-18-12-20-22(30-16(2)24(20)17-8-5-4-6-9-17)14-21(18)31-25(28)19(15)13-23(27)26-10-7-11-29-3/h4-6,8-9,12,14H,7,10-11,13H2,1-3H3,(H,26,27)
• InChIKey: DMAJBDDJEYYKTO-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-(3-methoxypropyl)acetamide
• IUPAC传统名: 2-{2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}-N-(3-methoxypropyl)acetamide

登记号

• PubChem SID: 164269758
• PubChem CID: 4869029

理论计算性质

• Acid pKa: 14.72564
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0382593
• LogD (pH = 7.4): 3.0382593
• Log P: 3.0382593
• 摩尔折射率: 118.2089 cm^3
• 极化性: 47.590164 Å^3
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 7
• 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