N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-4-oxopentanamide

• ChemBase编号: 823074
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: C(=O)(N(Cc1c(OCC(C)C)cccc1)C)CCC(=O)C
• Canonical SMILES: CC(COc1ccccc1CN(C(=O)CCC(=O)C)C)C
• InChI: InChI=1S/C17H25NO3/c1-13(2)12-21-16-8-6-5-7-15(16)11-18(4)17(20)10-9-14(3)19/h5-8,13H,9-12H2,1-4H3
• InChIKey: BHCKLJRQZOVWKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-4-oxopentanamide
• IUPAC传统名: N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-4-oxopentanamide
• 别名: N-(2-isobutoxybenzyl)-N-methyl-4-oxopentanamide

理论计算性质

JChem

• Acid pKa: 18.665285
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.382657
• LogD (pH = 7.4): 2.382657
• Log P: 2.382657
• 摩尔折射率: 83.5237 cm^3
• 极化性: 32.537125 Å^3
• 极化表面积: 46.61 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: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.63
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 8