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

• ChemBase编号: 725928
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: C1(C(=O)N(Cc2onc(c2)C)C)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: O=C(N(Cc1onc(c1)C)C)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C17H20N4O3/c1-12-6-15(24-19-12)11-20(2)17(23)14-7-16(22)21(10-14)9-13-4-3-5-18-8-13/h3-6,8,14H,7,9-11H2,1-2H3
• InChIKey: PUQPGYWCKUUTMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.76195997
• LogD (pH = 7.4): -0.69069093
• Log P: -0.68968123
• 摩尔折射率: 87.8354 cm^3
• 极化性: 33.234257 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: -1.21
• LOG S: -0.57
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5