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

• ChemBase编号: 773228
• 分子式: C21H19N3O3S
• 平均质量: 393.45886
• 单一同位素质量: 393.11471248
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1nc(cs1)c1ccccc1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)N1CC(CC1=O)C(=O)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C21H19N3O3S/c25-17-8-4-7-16(10-17)24-12-15(9-20(24)26)21(27)22-11-19-23-18(13-28-19)14-5-2-1-3-6-14/h1-8,10,13,15,25H,9,11-12H2,(H,22,27)
• InChIKey: XONYWHJNRDKMSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.21112
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.283251
• LogD (pH = 7.4): 2.276736
• Log P: 2.2833533
• 摩尔折射率: 105.6301 cm^3
• 极化性: 41.972958 Å^3
• 极化表面积: 82.53 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: 2
• Log P: 1.98
• LOG S: -3.76
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5