3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[2-(pyridin-4-ylformamido)ethyl]propanamide

• ChemBase编号: 218745
• 分子式: C25H27N3O5
• 平均质量: 449.49898
• 单一同位素质量: 449.19507098
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)NCCNC(=O)c1ccncc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NCCNC(=O)c1ccncc1
• InChI: InChI=1S/C25H27N3O5/c1-16(2)15-32-19-4-5-20-17(3)21(25(31)33-22(20)14-19)6-7-23(29)27-12-13-28-24(30)18-8-10-26-11-9-18/h4-5,8-11,14H,1,6-7,12-13,15H2,2-3H3,(H,27,29)(H,28,30)
• InChIKey: XPTVVJLUWHIMMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[2-(pyridin-4-ylformamido)ethyl]propanamide
• IUPAC传统名: 3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-[2-(pyridin-4-ylformamido)ethyl]propanamide

登记号

• PubChem SID: 164274655
• PubChem CID: 16408695

理论计算性质

• Acid pKa: 14.078205
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9360871
• LogD (pH = 7.4): 1.9391984
• Log P: 1.9392383
• 摩尔折射率: 123.5891 cm^3
• 极化性: 47.302258 Å^3
• 极化表面积: 106.62 Å^2
• 可自由旋转的化学键: 10
• 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