N-[2-(pyridin-4-yl)ethyl]-3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase编号: 226563
• 分子式: C25H26N2O4
• 平均质量: 418.48494
• 单一同位素质量: 418.18925732
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCc1ccncc1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NCCc1ccncc1
• InChI: InChI=1S/C25H26N2O4/c1-14-17(4)30-23-16(3)24-21(13-20(14)23)15(2)19(25(29)31-24)5-6-22(28)27-12-9-18-7-10-26-11-8-18/h7-8,10-11,13H,5-6,9,12H2,1-4H3,(H,27,28)
• InChIKey: PQMQRLJZXRDDFH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282473
• PubChem CID: 71753726

理论计算性质

• Acid pKa: 15.094782
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5286276
• LogD (pH = 7.4): 3.6431868
• Log P: 3.6449232
• 摩尔折射率: 119.0579 cm^3
• 极化性: 46.316555 Å^3
• 极化表面积: 81.43 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