N-butyl-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 198023
• 分子式: C21H21NO4
• 平均质量: 351.39574
• 单一同位素质量: 351.14705816
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCCCC)cc2)c1ccccc1
• Canonical SMILES: CCCCNC(=O)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C21H21NO4/c1-2-3-11-22-20(23)14-25-16-9-10-17-18(15-7-5-4-6-8-15)13-21(24)26-19(17)12-16/h4-10,12-13H,2-3,11,14H2,1H3,(H,22,23)
• InChIKey: IAWNJZPQYBHSJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-butyl-2-[(2-oxo-4-phenylchromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164253933
• PubChem CID: 1752234

理论计算性质

• Acid pKa: 14.631747
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2775028
• LogD (pH = 7.4): 3.2775028
• Log P: 3.2775028
• 摩尔折射率: 108.2416 cm^3
• 极化性: 38.214283 Å^3
• 极化表面积: 64.63 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