2-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 216311
• 分子式: C24H26N2O4
• 平均质量: 406.47424
• 单一同位素质量: 406.18925732
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC=C(C)C)C)CC(=O)NCc1ccncc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)OCC=C(C)C)NCc1ccncc1
• InChI: InChI=1S/C24H26N2O4/c1-15(2)9-12-29-21-6-5-19-16(3)20(24(28)30-23(19)17(21)4)13-22(27)26-14-18-7-10-25-11-8-18/h5-11H,12-14H2,1-4H3,(H,26,27)
• InChIKey: ZMNFTNRAIPKJQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-(pyridin-4-ylmethyl)acetamide

登记号

• PubChem SID: 164272221
• PubChem CID: 8016008

理论计算性质

• Acid pKa: 14.504702
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1334748
• LogD (pH = 7.4): 3.241541
• Log P: 3.243162
• 摩尔折射率: 116.2513 cm^3
• 极化性: 44.37152 Å^3
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 7
• 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