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

• ChemBase编号: 212837
• 分子式: C25H25NO5
• 平均质量: 419.4697
• 单一同位素质量: 419.17327291
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC(c1ccccc1)O)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NCC(c1ccccc1)O
• InChI: InChI=1S/C25H25NO5/c1-13-16(4)30-23-15(3)24-19(10-18(13)23)14(2)20(25(29)31-24)11-22(28)26-12-21(27)17-8-6-5-7-9-17/h5-10,21,27H,11-12H2,1-4H3,(H,26,28)
• InChIKey: NSPJXUINOIQFDV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268747
• PubChem CID: 4966016

理论计算性质

• Acid pKa: 14.000443
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4990306
• LogD (pH = 7.4): 3.4990306
• Log P: 3.4990308
• 摩尔折射率: 117.8213 cm^3
• 极化性: 45.98892 Å^3
• 极化表面积: 88.77 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