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

• ChemBase编号: 557866
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: N1(C(=O)CC(C(=O)N(Cc2onc(c2)CC)C)C1)c1cc(O)ccc1
• Canonical SMILES: CCc1noc(c1)CN(C(=O)C1CC(=O)N(C1)c1cccc(c1)O)C
• InChI: InChI=1S/C18H21N3O4/c1-3-13-8-16(25-19-13)11-20(2)18(24)12-7-17(23)21(10-12)14-5-4-6-15(22)9-14/h4-6,8-9,12,22H,3,7,10-11H2,1-2H3
• InChIKey: MBUKPZOFRPPCLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-(3-hydroxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-(3-hydroxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[(3-ethylisoxazol-5-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8583598
• LogD (pH = 7.4): 0.8518305
• Log P: 0.858447
• 摩尔折射率: 91.7651 cm^3
• 极化性: 34.731335 Å^3
• 极化表面积: 86.88 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: 5
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.12
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5