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

• ChemBase编号: 219027
• 分子式: C24H24N2O4
• 平均质量: 404.45836
• 单一同位素质量: 404.17360726
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)N(CCc1ncccc1)C
• Canonical SMILES: O=C(N(CCc1ccccn1)C)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C24H24N2O4/c1-14-16(3)29-21-13-22-19(11-18(14)21)15(2)20(24(28)30-22)12-23(27)26(4)10-8-17-7-5-6-9-25-17/h5-7,9,11,13H,8,10,12H2,1-4H3
• InChIKey: CHZCSOQKQNCACE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274937
• PubChem CID: 16408954

理论计算性质

• Acid pKa: 14.766979
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.896459
• LogD (pH = 7.4): 2.9398482
• Log P: 2.9404325
• 摩尔折射率: 113.7346 cm^3
• 极化性: 44.55084 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