2-(morpholin-3-yl)-N-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]phenyl}acetamide

• ChemBase编号: 449686
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C(=O)(N1CCCC1)Cc1ccc(NC(=O)CC2NCCOC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)CC(=O)N1CCCC1)CC1COCCN1
• InChI: InChI=1S/C18H25N3O3/c22-17(12-16-13-24-10-7-19-16)20-15-5-3-14(4-6-15)11-18(23)21-8-1-2-9-21/h3-6,16,19H,1-2,7-13H2,(H,20,22)
• InChIKey: DZDQDXIJNAQCJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-3-yl)-N-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]phenyl}acetamide
• IUPAC传统名: 2-(morpholin-3-yl)-N-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]phenyl}acetamide
• 别名: 2-(3-morpholinyl)-N-{4-[2-oxo-2-(1-pyrrolidinyl)ethyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.109118
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8068303
• LogD (pH = 7.4): -0.090344146
• Log P: 0.48164135
• 摩尔折射率: 92.9636 cm^3
• 极化性: 35.59863 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.62
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5