N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 856849
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1nc(cs1)CC)c1cc(O)ccc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)C1CC(=O)N(C1)c1cccc(c1)O
• InChI: InChI=1S/C17H19N3O3S/c1-2-12-10-24-15(19-12)8-18-17(23)11-6-16(22)20(9-11)13-4-3-5-14(21)7-13/h3-5,7,10-11,21H,2,6,8-9H2,1H3,(H,18,23)
• InChIKey: MRXAVWYPCWTJEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.211102
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0819746
• LogD (pH = 7.4): 1.0755649
• Log P: 1.0821837
• 摩尔折射率: 90.0843 cm^3
• 极化性: 34.681942 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: 1.21
• LOG S: -2.75
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5