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

• ChemBase编号: 462658
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1c(onc1C)C)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)N1CC(CC1=O)C(=O)NCc1c(C)noc1C)C
• InChI: InChI=1S/C20H25N3O3/c1-12(2)15-5-7-17(8-6-15)23-11-16(9-19(23)24)20(25)21-10-18-13(3)22-26-14(18)4/h5-8,12,16H,9-11H2,1-4H3,(H,21,25)
• InChIKey: CHZJNCVFLKEHOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.772959
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7623271
• LogD (pH = 7.4): 1.7623693
• Log P: 1.7623698
• 摩尔折射率: 99.7236 cm^3
• 极化性: 37.61392 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: 1.88
• LOG S: -3.4
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5