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

• ChemBase编号: 410815
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1(C(=O)CC(C(=O)NCc2cc(no2)C(C)C)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCc1onc(c1)C(C)C
• InChI: InChI=1S/C18H22N4O3/c1-12(2)16-8-15(25-21-16)9-20-18(24)13-7-17(23)22(10-13)11-14-5-3-4-6-19-14/h3-6,8,12-13H,7,9-11H2,1-2H3,(H,20,24)
• InChIKey: STLDLJYESYESOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[(3-isopropylisoxazol-5-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -1.04
• 极化表面积: 88.33 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.174681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.393948
• LogD (pH = 7.4): 0.41140848
• Log P: 0.4116367
• 摩尔折射率: 91.6179 cm^3
• 极化性: 35.067 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6