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

• ChemBase编号: 217301
• 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)Nc1ncccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)Nc1ccccn1
• InChI: InChI=1S/C20H16N2O4/c1-11-10-25-16-9-17-14(7-13(11)16)12(2)15(20(24)26-17)8-19(23)22-18-5-3-4-6-21-18/h3-7,9-10H,8H2,1-2H3,(H,21,22,23)
• InChIKey: SGTSRDJEKVSCTR-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-2-yl)acetamide
• IUPAC传统名: 2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-(pyridin-2-yl)acetamide

登记号

• PubChem SID: 164273211
• PubChem CID: 8016680

理论计算性质

• Acid pKa: 10.737369
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0848424
• LogD (pH = 7.4): 3.0860465
• Log P: 3.0862634
• 摩尔折射率: 96.7703 cm^3
• 极化性: 37.255676 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