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

• ChemBase编号: 220921
• 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)CCC(=O)Nc1ccc(cc1)CCO)C)cc1c(c2C)occ1C
• Canonical SMILES: OCCc1ccc(cc1)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C25H25NO5/c1-14-13-30-23-16(3)24-21(12-20(14)23)15(2)19(25(29)31-24)8-9-22(28)26-18-6-4-17(5-7-18)10-11-27/h4-7,12-13,27H,8-11H2,1-3H3,(H,26,28)
• InChIKey: ICJRPWGPBSFQEE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276831
• PubChem CID: 4868893

理论计算性质

• Acid pKa: 14.397528
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.18878
• LogD (pH = 7.4): 4.18878
• Log P: 4.18878
• 摩尔折射率: 119.8268 cm^3
• 极化性: 45.980885 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