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

• ChemBase编号: 226653
• 分子式: C24H24N2O4
• 平均质量: 404.45836
• 单一同位素质量: 404.17360726
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCc1ccncc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(NCCc1ccncc1)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C24H24N2O4/c1-14-13-29-22-16(3)23-20(12-19(14)22)15(2)18(24(28)30-23)4-5-21(27)26-11-8-17-6-9-25-10-7-17/h6-7,9-10,12-13H,4-5,8,11H2,1-3H3,(H,26,27)
• InChIKey: QBWRYNCYIMTXBP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282563
• PubChem CID: 71753811

理论计算性质

• Acid pKa: 15.085614
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3290663
• LogD (pH = 7.4): 3.4436257
• Log P: 3.4453619
• 摩尔折射率: 113.9082 cm^3
• 极化性: 44.552917 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