1-(2-methoxyphenyl)-5-oxo-N-[2-(pyridin-4-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 391926
• 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)NCCc1ccncc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CC(CC1=O)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C19H21N3O3/c1-25-17-5-3-2-4-16(17)22-13-15(12-18(22)23)19(24)21-11-8-14-6-9-20-10-7-14/h2-7,9-10,15H,8,11-13H2,1H3,(H,21,24)
• InChIKey: AGMAVCMGIAMBDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-5-oxo-N-[2-(pyridin-4-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyphenyl)-5-oxo-N-[2-(pyridin-4-yl)ethyl]pyrrolidine-3-carboxamide
• 别名: 1-(2-methoxyphenyl)-5-oxo-N-[2-(4-pyridinyl)ethyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.189039
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.61890626
• LogD (pH = 7.4): 0.7334651
• Log P: 0.7352013
• 摩尔折射率: 93.4109 cm^3
• 极化性: 36.114365 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.83
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5