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

• ChemBase编号: 213412
• 分子式: C23H22N2O4
• 平均质量: 390.43178
• 单一同位素质量: 390.15795719
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCc1ccncc1
• Canonical SMILES: O=C(NCc1ccncc1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C23H22N2O4/c1-13-15(3)28-20-11-21-19(10-18(13)20)14(2)17(23(27)29-21)4-5-22(26)25-12-16-6-8-24-9-7-16/h6-11H,4-5,12H2,1-3H3,(H,25,26)
• InChIKey: CLVPSZKGSBXXHM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269322
• PubChem CID: 4967229

理论计算性质

• Acid pKa: 14.774455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.733153
• LogD (pH = 7.4): 2.8412194
• Log P: 2.8428404
• 摩尔折射率: 109.2617 cm^3
• 极化性: 42.70609 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