2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(1H-imidazol-4-yl)ethyl]acetamide

• ChemBase编号: 218936
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCCc1nc[nH]c1
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C19H21N3O5/c1-11-13-4-5-15(25-2)18(26-3)17(13)27-19(24)14(11)8-16(23)21-7-6-12-9-20-10-22-12/h4-5,9-10H,6-8H2,1-3H3,(H,20,22)(H,21,23)
• InChIKey: GYAAOXIKRZIBAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(1H-imidazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[2-(1H-imidazol-4-yl)ethyl]acetamide

登记号

• PubChem SID: 164274846
• PubChem CID: 16408874

理论计算性质

• Acid pKa: 13.087103
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.16058978
• LogD (pH = 7.4): 0.57648337
• Log P: 0.62851024
• 摩尔折射率: 97.844 cm^3
• 极化性: 37.612003 Å^3
• 极化表面积: 102.54 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