1-(3-chloro-4-methoxyphenyl)-N-(1,2-oxazol-3-ylmethyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 762627
• 分子式: C16H16ClN3O4
• 平均质量: 349.76894
• 单一同位素质量: 349.08293369
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1nocc1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1CC(CC1=O)C(=O)NCc1nocc1
• InChI: InChI=1S/C16H16ClN3O4/c1-23-14-3-2-12(7-13(14)17)20-9-10(6-15(20)21)16(22)18-8-11-4-5-24-19-11/h2-5,7,10H,6,8-9H2,1H3,(H,18,22)
• InChIKey: MYGPELIPNBZRSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-methoxyphenyl)-N-(1,2-oxazol-3-ylmethyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-(3-chloro-4-methoxyphenyl)-N-(1,2-oxazol-3-ylmethyl)-5-oxopyrrolidine-3-carboxamide
• 别名: 1-(3-chloro-4-methoxyphenyl)-N-(3-isoxazolylmethyl)-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.457801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7142743
• LogD (pH = 7.4): 0.71427107
• Log P: 0.71427447
• 摩尔折射率: 86.5374 cm^3
• 极化性: 33.16699 Å^3
• 极化表面积: 84.67 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: 0.11
• LOG S: -3.15
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5