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

• ChemBase编号: 219487
• 分子式: C24H23NO5
• 平均质量: 405.44312
• 单一同位素质量: 405.15762284
• SMILES: c12c(c(c(c(=O)o1)CC(=O)Nc1ccc(cc1)CCO)C)cc1c(c2C)occ1C
• Canonical SMILES: OCCc1ccc(cc1)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C24H23NO5/c1-13-12-29-22-15(3)23-19(10-18(13)22)14(2)20(24(28)30-23)11-21(27)25-17-6-4-16(5-7-17)8-9-26/h4-7,10,12,26H,8-9,11H2,1-3H3,(H,25,27)
• InChIKey: JHNLXIMEZZWABK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275397
• PubChem CID: 4869181

理论计算性质

• Acid pKa: 10.944478
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7442095
• LogD (pH = 7.4): 3.7440872
• Log P: 3.7442112
• 摩尔折射率: 115.2258 cm^3
• 极化性: 44.139088 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