2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[2-(4-methoxyphenyl)ethyl]acetamide

• ChemBase编号: 213388
• 分子式: C24H23NO5
• 平均质量: 405.44312
• 单一同位素质量: 405.15762284
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C24H23NO5/c1-14-13-29-21-12-22-19(10-18(14)21)15(2)20(24(27)30-22)11-23(26)25-9-8-16-4-6-17(28-3)7-5-16/h4-7,10,12-13H,8-9,11H2,1-3H3,(H,25,26)
• InChIKey: DDYPKQZZYGURJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[2-(4-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[2-(4-methoxyphenyl)ethyl]acetamide

登记号

• PubChem SID: 164269298
• PubChem CID: 4967195

理论计算性质

• Acid pKa: 14.71694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5473728
• LogD (pH = 7.4): 3.5473728
• Log P: 3.5473728
• 摩尔折射率: 112.8861 cm^3
• 极化性: 44.36158 Å^3
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 6
• 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