methyl 2-{[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methyl}-1,3-oxazole-4-carboxylate

• ChemBase编号: 549235
• 分子式: C16H17N3O4
• 平均质量: 315.32388
• 单一同位素质量: 315.12190604
• SMILES: c1(nc(oc1)CNC1CC(=O)N(C1)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1coc(n1)CNC1CC(=O)N(C1)c1ccccc1
• InChI: InChI=1S/C16H17N3O4/c1-22-16(21)13-10-23-14(18-13)8-17-11-7-15(20)19(9-11)12-5-3-2-4-6-12/h2-6,10-11,17H,7-9H2,1H3
• InChIKey: IOMAEOLDRXSMBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methyl}-1,3-oxazole-4-carboxylate
• IUPAC传统名: methyl 2-{[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methyl}-1,3-oxazole-4-carboxylate
• 别名: methyl 2-{[(5-oxo-1-phenyl-3-pyrrolidinyl)amino]methyl}-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.93921
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12561138
• LogD (pH = 7.4): 0.81540775
• Log P: 0.63758594
• 摩尔折射率: 80.8741 cm^3
• 极化性: 31.58657 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.04
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6