N-benzyl-N-(3-hydroxy-2-methylpropyl)-2-[(2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 435717
• 分子式: C22H23NO5
• 平均质量: 381.42172
• 单一同位素质量: 381.15762284
• SMILES: o1c2c(ccc1=O)ccc(c2)OCC(=O)N(CC(CO)C)Cc1ccccc1
• Canonical SMILES: OCC(CN(C(=O)COc1ccc2c(c1)oc(=O)cc2)Cc1ccccc1)C
• InChI: InChI=1S/C22H23NO5/c1-16(14-24)12-23(13-17-5-3-2-4-6-17)21(25)15-27-19-9-7-18-8-10-22(26)28-20(18)11-19/h2-11,16,24H,12-15H2,1H3
• InChIKey: YAWHCOOSVBIODW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-(3-hydroxy-2-methylpropyl)-2-[(2-oxo-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-benzyl-N-(3-hydroxy-2-methylpropyl)-2-[(2-oxochromen-7-yl)oxy]acetamide
• 别名: N-benzyl-N-(3-hydroxy-2-methylpropyl)-2-[(2-oxo-2H-chromen-7-yl)oxy]acetamide

理论计算性质

JChem

• Acid pKa: 15.406273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3177357
• LogD (pH = 7.4): 2.3177357
• Log P: 2.3177357
• 摩尔折射率: 105.8987 cm^3
• 极化性: 40.68966 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.57
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 8