N-[2-(4-methylphenyl)propan-2-yl]-2-(2-oxocyclopentyl)acetamide

• ChemBase编号: 778713
• 分子式: C17H23NO2
• 平均质量: 273.37002
• 单一同位素质量: 273.17287898
• SMILES: C(=O)(NC(c1ccc(cc1)C)(C)C)CC1C(=O)CCC1
• Canonical SMILES: O=C(NC(c1ccc(cc1)C)(C)C)CC1CCCC1=O
• InChI: InChI=1S/C17H23NO2/c1-12-7-9-14(10-8-12)17(2,3)18-16(20)11-13-5-4-6-15(13)19/h7-10,13H,4-6,11H2,1-3H3,(H,18,20)
• InChIKey: VJVLVZMUSNNLFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methylphenyl)propan-2-yl]-2-(2-oxocyclopentyl)acetamide
• IUPAC传统名: N-[2-(4-methylphenyl)propan-2-yl]-2-(2-oxocyclopentyl)acetamide
• 别名: N-[1-methyl-1-(4-methylphenyl)ethyl]-2-(2-oxocyclopentyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.637454
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0627184
• LogD (pH = 7.4): 3.0627184
• Log P: 3.0627184
• 摩尔折射率: 79.917 cm^3
• 极化性: 31.056442 Å^3
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.71
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 4