5-oxo-N-(2-phenoxyethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 348664
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: N1(C(=O)CC(C1)C(=O)NCCOc1ccccc1)Cc1ccncc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1ccncc1)NCCOc1ccccc1
• InChI: InChI=1S/C19H21N3O3/c23-18-12-16(14-22(18)13-15-6-8-20-9-7-15)19(24)21-10-11-25-17-4-2-1-3-5-17/h1-9,16H,10-14H2,(H,21,24)
• InChIKey: QVTZQVIWBWDGOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-N-(2-phenoxyethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 5-oxo-N-(2-phenoxyethyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 5-oxo-N-(2-phenoxyethyl)-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.190951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4806987
• LogD (pH = 7.4): 0.5886829
• Log P: 0.59030247
• 摩尔折射率: 92.9673 cm^3
• 极化性: 36.124866 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: -1.94
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7