N-(4-acetamidophenyl)-3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase编号: 213810
• 分子式: C25H24N2O5
• 平均质量: 432.46846
• 单一同位素质量: 432.16852188
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)Nc1ccc(NC(=O)C)cc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Nc1ccc(cc1)NC(=O)C)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C25H24N2O5/c1-13-12-31-23-15(3)24-21(11-20(13)23)14(2)19(25(30)32-24)9-10-22(29)27-18-7-5-17(6-8-18)26-16(4)28/h5-8,11-12H,9-10H2,1-4H3,(H,26,28)(H,27,29)
• InChIKey: OTNGDKMUJWQMKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-acetamidophenyl)-3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC传统名: N-(4-acetamidophenyl)-3-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

登记号

• PubChem SID: 164269720
• PubChem CID: 4868966

理论计算性质

• Acid pKa: 14.1085205
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9051788
• LogD (pH = 7.4): 3.9051785
• Log P: 3.9051788
• 摩尔折射率: 123.1189 cm^3
• 极化性: 46.637737 Å^3
• 极化表面积: 97.64 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