1-{2-oxo-2-[2-(3-phenylpropyl)morpholin-4-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 844838
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)CCC1)CC(=O)N1CC(OCC1)CCCc1ccccc1
• Canonical SMILES: O=C(N1CCOC(C1)CCCc1ccccc1)CN1CCCC1=O
• InChI: InChI=1S/C19H26N2O3/c22-18-10-5-11-20(18)15-19(23)21-12-13-24-17(14-21)9-4-8-16-6-2-1-3-7-16/h1-3,6-7,17H,4-5,8-15H2
• InChIKey: REAMKVDVYUPHFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[2-(3-phenylpropyl)morpholin-4-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-oxo-2-[2-(3-phenylpropyl)morpholin-4-yl]ethyl}pyrrolidin-2-one
• 别名: 1-{2-oxo-2-[2-(3-phenylpropyl)-4-morpholinyl]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.430265
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5059979
• LogD (pH = 7.4): 1.5059979
• Log P: 1.5059979
• 摩尔折射率: 92.1691 cm^3
• 极化性: 35.848804 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -1.83
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6