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

• ChemBase编号: 697183
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: N1(C(=O)CC(C(=O)NCc2noc(c2)C)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCc1noc(c1)C
• InChI: InChI=1S/C16H18N4O3/c1-11-5-14(19-23-11)8-18-16(22)13-6-15(21)20(10-13)9-12-3-2-4-17-7-12/h2-5,7,13H,6,8-10H2,1H3,(H,18,22)
• InChIKey: DCCVHTJZPBFQKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.306912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.755971
• LogD (pH = 7.4): -0.68470556
• Log P: -0.6836954
• 摩尔折射率: 83.0972 cm^3
• 极化性: 31.405327 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.5
• LOG S: -0.22
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5