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

• ChemBase编号: 217552
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)NCCc1nc[nH]c1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C22H25N3O4/c1-14(2)12-28-17-4-5-18-15(3)19(22(27)29-20(18)10-17)6-7-21(26)24-9-8-16-11-23-13-25-16/h4-5,10-11,13H,1,6-9,12H2,2-3H3,(H,23,25)(H,24,26)
• InChIKey: IQBDDKFEUXJASK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273462
• PubChem CID: 8016821

理论计算性质

• Acid pKa: 13.097166
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4162607
• LogD (pH = 7.4): 2.1533344
• Log P: 2.2053614
• 摩尔折射率: 109.4265 cm^3
• 极化性: 42.17084 Å^3
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 9
• 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