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

• ChemBase编号: 214560
• 分子式: C26H26N2O5
• 平均质量: 446.49504
• 单一同位素质量: 446.18417194
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)Nc1ccc(NC(=O)C)cc1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Nc1ccc(cc1)NC(=O)C)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C26H26N2O5/c1-13-16(4)32-24-15(3)25-22(12-21(13)24)14(2)20(26(31)33-25)10-11-23(30)28-19-8-6-18(7-9-19)27-17(5)29/h6-9,12H,10-11H2,1-5H3,(H,27,29)(H,28,30)
• InChIKey: LGEHOAMRUYUDOJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270470
• PubChem CID: 4967840

理论计算性质

• Acid pKa: 14.1085205
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.10474
• LogD (pH = 7.4): 4.10474
• Log P: 4.10474
• 摩尔折射率: 128.2686 cm^3
• 极化性: 48.400417 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