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

• ChemBase编号: 213659
• 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)NCc1cnccc1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(NCc1cccnc1)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C24H24N2O4/c1-13-16(4)29-22-15(3)23-20(10-19(13)22)14(2)18(24(28)30-23)7-8-21(27)26-12-17-6-5-9-25-11-17/h5-6,9-11H,7-8,12H2,1-4H3,(H,26,27)
• InChIKey: JGBSATSEFTYOLQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269569
• PubChem CID: 4868701

理论计算性质

• Acid pKa: 14.863596
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2837224
• LogD (pH = 7.4): 3.3552482
• Log P: 3.356262
• 摩尔折射率: 114.3029 cm^3
• 极化性: 44.472446 Å^3
• 极化表面积: 81.43 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