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

• ChemBase编号: 364604
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: N1(C(=O)CC(C(=O)N(Cc2nc(on2)CC)C)C1)c1cc(O)ccc1
• Canonical SMILES: CCc1onc(n1)CN(C(=O)C1CC(=O)N(C1)c1cccc(c1)O)C
• InChI: InChI=1S/C17H20N4O4/c1-3-15-18-14(19-25-15)10-20(2)17(24)11-7-16(23)21(9-11)12-5-4-6-13(22)8-12/h4-6,8,11,22H,3,7,9-10H2,1-2H3
• InChIKey: UTVCVZSKMZMCBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.211154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0070308
• LogD (pH = 7.4): 1.0004853
• Log P: 1.0071149
• 摩尔折射率: 90.4216 cm^3
• 极化性: 33.898655 Å^3
• 极化表面积: 99.77 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: 6
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.79
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5