N-methyl-N-[2-(pyridin-2-yl)ethyl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase编号: 218312
• 分子式: C24H24N2O4
• 平均质量: 404.45836
• 单一同位素质量: 404.17360726
• SMILES: c1(c(c2c3c(c(cc2oc1=O)C)c(co3)C)C)CC(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)CCc1ccccn1
• InChI: InChI=1S/C24H24N2O4/c1-14-11-19-22(23-21(14)15(2)13-29-23)16(3)18(24(28)30-19)12-20(27)26(4)10-8-17-7-5-6-9-25-17/h5-7,9,11,13H,8,10,12H2,1-4H3
• InChIKey: RKBKYOQTCFYKAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC传统名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

登记号

• PubChem SID: 164274222
• PubChem CID: 16408284

理论计算性质

• Acid pKa: 14.665947
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2103193
• LogD (pH = 7.4): 3.2537081
• Log P: 3.2542927
• 摩尔折射率: 113.6261 cm^3
• 极化性: 44.55409 Å^3
• 极化表面积: 72.64 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