N-(4-methylphenyl)-3-oxo-3-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}propanamide

• ChemBase编号: 662074
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(noc(c1)C(C)C)C1N(C(=O)CC(=O)Nc2ccc(cc2)C)CCC1
• Canonical SMILES: O=C(CC(=O)N1CCCC1c1noc(c1)C(C)C)Nc1ccc(cc1)C
• InChI: InChI=1S/C20H25N3O3/c1-13(2)18-11-16(22-26-18)17-5-4-10-23(17)20(25)12-19(24)21-15-8-6-14(3)7-9-15/h6-9,11,13,17H,4-5,10,12H2,1-3H3,(H,21,24)
• InChIKey: QVSZTWGVIUBUNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methylphenyl)-3-oxo-3-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}propanamide
• IUPAC传统名: 3-[2-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-N-(4-methylphenyl)-3-oxopropanamide
• 别名: 3-[2-(5-isopropylisoxazol-3-yl)pyrrolidin-1-yl]-N-(4-methylphenyl)-3-oxopropanamide

理论计算性质

JChem

• Acid pKa: 13.137972
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1323154
• LogD (pH = 7.4): 3.1323154
• Log P: 3.1323164
• 摩尔折射率: 100.8859 cm^3
• 极化性: 37.69407 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: 2.23
• LOG S: -3.69
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5