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

• ChemBase编号: 214312
• 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)Nc1ccc(cc1)CCO)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: OCCc1ccc(cc1)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C25H25NO5/c1-13-16(4)30-23-15(3)24-20(11-19(13)23)14(2)21(25(29)31-24)12-22(28)26-18-7-5-17(6-8-18)9-10-27/h5-8,11,27H,9-10,12H2,1-4H3,(H,26,28)
• InChIKey: VTYUOQURMUGAMN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270222
• PubChem CID: 4869813

理论计算性质

• Acid pKa: 10.944468
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.943771
• LogD (pH = 7.4): 3.9436486
• Log P: 3.9437726
• 摩尔折射率: 120.3755 cm^3
• 极化性: 45.902252 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