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

• ChemBase编号: 218974
• 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(c2)c(co1)C)C)CC(=O)N(CCc1ncccc1)C
• Canonical SMILES: O=C(N(CCc1ccccn1)C)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C23H22N2O4/c1-14-13-28-20-12-21-18(10-17(14)20)15(2)19(23(27)29-21)11-22(26)25(3)9-7-16-6-4-5-8-24-16/h4-6,8,10,12-13H,7,9,11H2,1-3H3
• InChIKey: QOVCDBZDJXOQJX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274884
• PubChem CID: 16408907

理论计算性质

• Acid pKa: 14.76699
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6968977
• LogD (pH = 7.4): 2.7402868
• Log P: 2.7408712
• 摩尔折射率: 108.5849 cm^3
• 极化性: 42.78724 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