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

• ChemBase编号: 219284
• 分子式: C26H27NO5
• 平均质量: 433.49628
• 单一同位素质量: 433.18892297
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)Nc1ccc(cc1)CCO)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: OCCc1ccc(cc1)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C26H27NO5/c1-14-17(4)31-24-16(3)25-22(13-21(14)24)15(2)20(26(30)32-25)9-10-23(29)27-19-7-5-18(6-8-19)11-12-28/h5-8,13,28H,9-12H2,1-4H3,(H,27,29)
• InChIKey: KHCCAFQOLQUEDW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275194
• PubChem CID: 4869402

理论计算性质

• Acid pKa: 14.397528
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.388341
• LogD (pH = 7.4): 4.388341
• Log P: 4.388341
• 摩尔折射率: 124.9765 cm^3
• 极化性: 47.744267 Å^3
• 极化表面积: 88.77 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