1-{2-[({3-[2-hydroxy-3-(morpholin-4-yl)propoxy]phenyl}methyl)amino]ethyl}pyrrolidin-2-one

• ChemBase编号: 632830
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: N1(C(=O)CCC1)CCNCc1cc(OCC(CN2CCOCC2)O)ccc1
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CNCCN1CCCC1=O
• InChI: InChI=1S/C20H31N3O4/c24-18(15-22-9-11-26-12-10-22)16-27-19-4-1-3-17(13-19)14-21-6-8-23-7-2-5-20(23)25/h1,3-4,13,18,21,24H,2,5-12,14-16H2
• InChIKey: ISIDIIKCVZIHJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[({3-[2-hydroxy-3-(morpholin-4-yl)propoxy]phenyl}methyl)amino]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[({3-[2-hydroxy-3-(morpholin-4-yl)propoxy]phenyl}methyl)amino]ethyl}pyrrolidin-2-one
• 别名: 1-[2-({3-[2-hydroxy-3-(4-morpholinyl)propoxy]benzyl}amino)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.078804
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.112531
• LogD (pH = 7.4): -1.484266
• Log P: 0.016274333
• 摩尔折射率: 104.0109 cm^3
• 极化性: 40.90741 Å^3
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.65
• LOG S: -0.12
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 10