N-methyl-N-(1,2-oxazol-3-ylmethyl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 863311
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: C1(C(=O)N(Cc2nocc2)C)CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: O=C(N(Cc1nocc1)C)C1CC(=O)N(C1)Cc1ccncc1
• InChI: InChI=1S/C16H18N4O3/c1-19(11-14-4-7-23-18-14)16(22)13-8-15(21)20(10-13)9-12-2-5-17-6-3-12/h2-7,13H,8-11H2,1H3
• InChIKey: AJROBPJGHFAKJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7691845
• LogD (pH = 7.4): -0.6612002
• Log P: -0.65958065
• 摩尔折射率: 82.8442 cm^3
• 极化性: 31.479385 Å^3
• 极化表面积: 79.54 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: 0
• Log P: -1.67
• LOG S: -0.08
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5