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

• ChemBase编号: 217113
• 分子式: C21H18N2O4
• 平均质量: 362.37862
• 单一同位素质量: 362.12665707
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)Nc1ncccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)Nc1ccccn1
• InChI: InChI=1S/C21H18N2O4/c1-11-13(3)26-17-10-18-15(8-14(11)17)12(2)16(21(25)27-18)9-20(24)23-19-6-4-5-7-22-19/h4-8,10H,9H2,1-3H3,(H,22,23,24)
• InChIKey: LWJXSOWMRNMBFO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273023
• PubChem CID: 8016523

理论计算性质

• Acid pKa: 10.737359
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2844038
• LogD (pH = 7.4): 3.2856078
• Log P: 3.2858248
• 摩尔折射率: 101.92 cm^3
• 极化性: 39.01849 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