2-(morpholin-3-yl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 783637
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(C(=O)CCC1)c1ccc(CNC(=O)CC2NCCOC2)cc1
• Canonical SMILES: O=C(CC1COCCN1)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C17H23N3O3/c21-16(10-14-12-23-9-7-18-14)19-11-13-3-5-15(6-4-13)20-8-1-2-17(20)22/h3-6,14,18H,1-2,7-12H2,(H,19,21)
• InChIKey: ADHGQNJYWGEYRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.453578
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4555633
• LogD (pH = 7.4): -0.73899686
• Log P: -0.16662984
• 摩尔折射率: 86.4278 cm^3
• 极化性: 33.75906 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: -1.19
• LOG S: -1.81
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5