N-(1,2-oxazol-3-ylmethyl)-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide

• ChemBase编号: 667850
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1nocc1)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)C(C)C)NCc1nocc1
• InChI: InChI=1S/C18H21N3O3/c1-12(2)13-3-5-16(6-4-13)21-11-14(9-17(21)22)18(23)19-10-15-7-8-24-20-15/h3-8,12,14H,9-11H2,1-2H3,(H,19,23)
• InChIKey: QXEHHHMVSVWWOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,2-oxazol-3-ylmethyl)-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(4-isopropylphenyl)-N-(1,2-oxazol-3-ylmethyl)-5-oxopyrrolidine-3-carboxamide
• 别名: 1-(4-isopropylphenyl)-N-(3-isoxazolylmethyl)-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.325486
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.51291
• LogD (pH = 7.4): 1.5129098
• Log P: 1.5129102
• 摩尔折射率: 89.4602 cm^3
• 极化性: 34.095837 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.41
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5