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

• ChemBase编号: 227132
• 分子式: C23H22N2O4
• 平均质量: 390.43178
• 单一同位素质量: 390.15795719
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCc1ccncc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NCCc1ccncc1
• InChI: InChI=1S/C23H22N2O4/c1-13-12-28-21-15(3)22-18(10-17(13)21)14(2)19(23(27)29-22)11-20(26)25-9-6-16-4-7-24-8-5-16/h4-5,7-8,10,12H,6,9,11H2,1-3H3,(H,25,26)
• InChIKey: RINQBCYYIPZTLH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283042
• PubChem CID: 71754269

理论计算性质

• Acid pKa: 14.693736
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8844981
• LogD (pH = 7.4): 2.9990568
• Log P: 3.0007932
• 摩尔折射率: 109.3072 cm^3
• 极化性: 42.71068 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