N-benzyl-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 196924
• 分子式: C19H17NO4
• 平均质量: 323.34258
• 单一同位素质量: 323.11575803
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCc1ccccc1)C
• Canonical SMILES: O=C(NCc1ccccc1)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H17NO4/c1-13-9-19(22)24-17-10-15(7-8-16(13)17)23-12-18(21)20-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,20,21)
• InChIKey: SFGGBDKNFGREPE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252834
• PubChem CID: 3145423

理论计算性质

• Acid pKa: 13.904802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.544273
• LogD (pH = 7.4): 2.5442727
• Log P: 2.544273
• 摩尔折射率: 89.7099 cm^3
• 极化性: 34.539886 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 5
• 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