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

• ChemBase编号: 212585
• 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)NCC(c1ccccc1)O)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NCC(c1ccccc1)O
• InChI: InChI=1S/C26H27NO5/c1-14-17(4)31-24-16(3)25-21(12-20(14)24)15(2)19(26(30)32-25)10-11-23(29)27-13-22(28)18-8-6-5-7-9-18/h5-9,12,22,28H,10-11,13H2,1-4H3,(H,27,29)
• InChIKey: REEWWDSBENMUFY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268495
• PubChem CID: 4965295

理论计算性质

• Acid pKa: 14.064902
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.943599
• LogD (pH = 7.4): 3.9435992
• Log P: 3.9435995
• 摩尔折射率: 122.4223 cm^3
• 极化性: 47.831066 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