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

• ChemBase编号: 216985
• 分子式: C20H16N2O4
• 平均质量: 348.35204
• 单一同位素质量: 348.111007
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)Nc1cnccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)Nc1cccnc1
• InChI: InChI=1S/C20H16N2O4/c1-11-10-25-17-8-18-15(6-14(11)17)12(2)16(20(24)26-18)7-19(23)22-13-4-3-5-21-9-13/h3-6,8-10H,7H2,1-2H3,(H,22,23)
• InChIKey: HNNDFTQVEWWLFZ-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-(pyridin-3-yl)acetamide
• IUPAC传统名: 2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-(pyridin-3-yl)acetamide

登记号

• PubChem SID: 164272895
• PubChem CID: 8016474

理论计算性质

• Acid pKa: 10.906753
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4632764
• LogD (pH = 7.4): 2.491297
• Log P: 2.4918058
• 摩尔折射率: 96.4568 cm^3
• 极化性: 37.25304 Å^3
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 3
• 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