2-(2-oxopyrrolidin-1-yl)-N-[2-(3-phenoxyphenyl)ethyl]propanamide

• ChemBase编号: 590860
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)CCC1)C(C(=O)NCCc1cc(Oc2ccccc2)ccc1)C
• Canonical SMILES: O=C(C(N1CCCC1=O)C)NCCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C21H24N2O3/c1-16(23-14-6-11-20(23)24)21(25)22-13-12-17-7-5-10-19(15-17)26-18-8-3-2-4-9-18/h2-5,7-10,15-16H,6,11-14H2,1H3,(H,22,25)
• InChIKey: BNEUZODTBSUEPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxopyrrolidin-1-yl)-N-[2-(3-phenoxyphenyl)ethyl]propanamide
• IUPAC传统名: 2-(2-oxopyrrolidin-1-yl)-N-[2-(3-phenoxyphenyl)ethyl]propanamide
• 别名: 2-(2-oxopyrrolidin-1-yl)-N-[2-(3-phenoxyphenyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.190847
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6209693
• LogD (pH = 7.4): 2.6209693
• Log P: 2.6209693
• 摩尔折射率: 100.0604 cm^3
• 极化性: 38.914738 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: 2.99
• LOG S: -4.32
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7