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

• ChemBase编号: 821937
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)CC(C(=O)NCc2noc(c2)CC(C)C)C1)Cc1cnccc1
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)C1CC(=O)N(C1)Cc1cccnc1)C
• InChI: InChI=1S/C19H24N4O3/c1-13(2)6-17-8-16(22-26-17)10-21-19(25)15-7-18(24)23(12-15)11-14-4-3-5-20-9-14/h3-5,8-9,13,15H,6-7,10-12H2,1-2H3,(H,21,25)
• InChIKey: RPRJYUAPOVHHGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.525254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49813944
• LogD (pH = 7.4): 0.56940484
• Log P: 0.5704148
• 摩尔折射率: 96.7708 cm^3
• 极化性: 36.902363 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: -0.09
• LOG S: -1.73
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7