2-(2-oxopyrrolidin-1-yl)-N-{2-[4-(propan-2-yloxy)phenyl]ethyl}acetamide

• ChemBase编号: 842694
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(C(=O)CCC1)CC(=O)NCCc1ccc(OC(C)C)cc1
• Canonical SMILES: O=C(CN1CCCC1=O)NCCc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C17H24N2O3/c1-13(2)22-15-7-5-14(6-8-15)9-10-18-16(20)12-19-11-3-4-17(19)21/h5-8,13H,3-4,9-12H2,1-2H3,(H,18,20)
• InChIKey: KEIAVVYVHYSFTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxopyrrolidin-1-yl)-N-{2-[4-(propan-2-yloxy)phenyl]ethyl}acetamide
• IUPAC传统名: N-[2-(4-isopropoxyphenyl)ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-[2-(4-isopropoxyphenyl)ethyl]-2-(2-oxo-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.468426
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1676296
• LogD (pH = 7.4): 1.1676296
• Log P: 1.1676296
• 摩尔折射率: 84.9563 cm^3
• 极化性: 32.952812 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.61
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6