N-(2-methyl-1H-1,3-benzodiazol-5-yl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 226690
• 分子式: C20H17N3O4
• 平均质量: 363.36668
• 单一同位素质量: 363.12190604
• SMILES: n1c2c([nH]c1C)ccc(c2)NC(=O)COc1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)nc([nH]2)C)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C20H17N3O4/c1-11-7-20(25)27-18-9-14(4-5-15(11)18)26-10-19(24)23-13-3-6-16-17(8-13)22-12(2)21-16/h3-9H,10H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: GSNTVLIPYNEGEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1H-1,3-benzodiazol-5-yl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-(2-methyl-1H-1,3-benzodiazol-5-yl)-2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164282600
• PubChem CID: 71753845

理论计算性质

• Acid pKa: 12.198578
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.467798
• LogD (pH = 7.4): 2.2140937
• Log P: 2.246691
• 摩尔折射率: 100.0069 cm^3
• 极化性: 38.764202 Å^3
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 4
• 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