N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)-2-(4-propanoylphenoxy)acetamide

• ChemBase编号: 380897
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N(C(=O)COc1ccc(C(=O)CC)cc1)(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)N(C(C)C)CC1CCC(=O)N1
• InChI: InChI=1S/C19H26N2O4/c1-4-17(22)14-5-8-16(9-6-14)25-12-19(24)21(13(2)3)11-15-7-10-18(23)20-15/h5-6,8-9,13,15H,4,7,10-12H2,1-3H3,(H,20,23)
• InChIKey: JHMZRDGPYCIPJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)-2-(4-propanoylphenoxy)acetamide
• IUPAC传统名: N-isopropyl-N-[(5-oxopyrrolidin-2-yl)methyl]-2-(4-propanoylphenoxy)acetamide
• 别名: N-isopropyl-N-[(5-oxopyrrolidin-2-yl)methyl]-2-(4-propionylphenoxy)acetamide

理论计算性质

JChem

• 摩尔折射率: 94.3776 cm^3
• 极化性: 36.702297 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.079655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2741666
• LogD (pH = 7.4): 1.2741665
• Log P: 1.2741666

Provided by Chembridge

• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.44