2-methyl-N-[(2-methylphenyl)methyl]-4-oxo-N-(prop-2-en-1-yl)pentanamide

• ChemBase编号: 392129
• 分子式: C17H23NO2
• 平均质量: 273.37002
• 单一同位素质量: 273.17287898
• SMILES: C(=O)(N(Cc1c(C)cccc1)CC=C)C(CC(=O)C)C
• Canonical SMILES: C=CCN(C(=O)C(CC(=O)C)C)Cc1ccccc1C
• InChI: InChI=1S/C17H23NO2/c1-5-10-18(17(20)14(3)11-15(4)19)12-16-9-7-6-8-13(16)2/h5-9,14H,1,10-12H2,2-4H3
• InChIKey: YYWOIPNNEIXIQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(2-methylphenyl)methyl]-4-oxo-N-(prop-2-en-1-yl)pentanamide
• IUPAC传统名: 2-methyl-N-[(2-methylphenyl)methyl]-4-oxo-N-(prop-2-en-1-yl)pentanamide
• 别名: N-allyl-2-methyl-N-(2-methylbenzyl)-4-oxopentanamide

理论计算性质

JChem

• Acid pKa: 19.01073
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0836823
• LogD (pH = 7.4): 3.0836828
• Log P: 3.0836828
• 摩尔折射率: 82.0947 cm^3
• 极化性: 31.550571 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.63
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 7