N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-phenoxypropanamide

• ChemBase编号: 830261
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)CC(C1)NC(=O)CCOc1ccccc1)CC(C)(C)C
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CC(C)(C)C)CCOc1ccccc1
• InChI: InChI=1S/C18H26N2O3/c1-18(2,3)13-20-12-14(11-17(20)22)19-16(21)9-10-23-15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3,(H,19,21)
• InChIKey: CUZQQLFRARICSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-phenoxypropanamide
• IUPAC传统名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-phenoxypropanamide
• 别名: N-[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 15.588045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8132557
• LogD (pH = 7.4): 1.8132558
• Log P: 1.8132558
• 摩尔折射率: 88.2672 cm^3
• 极化性: 34.79495 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: 3.85
• LOG S: -2.44
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7