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

• ChemBase编号: 348281
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1noc(c1)C)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)C(C)C)NCc1noc(c1)C
• InChI: InChI=1S/C19H23N3O3/c1-12(2)14-4-6-17(7-5-14)22-11-15(9-18(22)23)19(24)20-10-16-8-13(3)25-21-16/h4-8,12,15H,9-11H2,1-3H3,(H,20,24)
• InChIKey: NIIDWNPPHXKLIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.418654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7124702
• LogD (pH = 7.4): 1.7124711
• Log P: 1.7124715
• 摩尔折射率: 94.6099 cm^3
• 极化性: 35.856087 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: 1.42
• LOG S: -2.9
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5