3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(2-methoxy-5-methylphenyl)propanamide

• ChemBase编号: 214544
• 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)CCC(=O)Nc1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C)C
• InChI: InChI=1S/C24H23NO5/c1-13-5-7-20(28-4)19(9-13)25-23(26)8-6-16-15(3)18-10-17-14(2)12-29-21(17)11-22(18)30-24(16)27/h5,7,9-12H,6,8H2,1-4H3,(H,25,26)
• InChIKey: ILMBNGUMVDTXGP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270454
• PubChem CID: 4967801

理论计算性质

• Acid pKa: 12.481995
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.509797
• LogD (pH = 7.4): 4.5097938
• Log P: 4.509797
• 摩尔折射率: 114.7191 cm^3
• 极化性: 44.27472 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