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

• ChemBase编号: 533516
• 分子式: C21H19N3O2S
• 平均质量: 377.45946
• 单一同位素质量: 377.11979786
• SMILES: C1(=O)N(CCC1C(=O)NCc1c(ncs1)c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C21H19N3O2S/c25-20(17-11-12-24(21(17)26)16-9-5-2-6-10-16)22-13-18-19(23-14-27-18)15-7-3-1-4-8-15/h1-10,14,17H,11-13H2,(H,22,25)
• InChIKey: LZFNHFDCUNYKOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.067863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0021882
• LogD (pH = 7.4): 3.0022173
• Log P: 3.0022185
• 摩尔折射率: 104.3121 cm^3
• 极化性: 41.36753 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -5.35
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5