N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 569554
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCc1c(onc1C)C)Cc1ccncc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1ccncc1)NCCCc1c(C)noc1C
• InChI: InChI=1S/C19H24N4O3/c1-13-17(14(2)26-22-13)4-3-7-21-19(25)16-10-18(24)23(12-16)11-15-5-8-20-9-6-15/h5-6,8-9,16H,3-4,7,10-12H2,1-2H3,(H,21,25)
• InChIKey: GCWQRFOKSXKOIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.001025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0102252625
• LogD (pH = 7.4): 0.09781246
• Log P: 0.09943276
• 摩尔折射率: 97.5669 cm^3
• 极化性: 36.826344 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: -0.21
• LOG S: -1.63
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7