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

• ChemBase编号: 775240
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nccs1)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)C(C)C)NCCc1nccs1
• InChI: InChI=1S/C19H23N3O2S/c1-13(2)14-3-5-16(6-4-14)22-12-15(11-18(22)23)19(24)21-8-7-17-20-9-10-25-17/h3-6,9-10,13,15H,7-8,11-12H2,1-2H3,(H,21,24)
• InChIKey: WZQMZBDKLDBGEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.962023
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0354805
• LogD (pH = 7.4): 2.03586
• Log P: 2.0358648
• 摩尔折射率: 97.7752 cm^3
• 极化性: 37.722225 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.94
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6