(2S)-1-(3-methoxybenzoyl)-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 221430
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: N1(C(=O)c2cc(OC)ccc2)[C@H](C(=O)Nc2noc(c2)C)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCC[C@H]1C(=O)Nc1noc(c1)C
• InChI: InChI=1S/C17H19N3O4/c1-11-9-15(19-24-11)18-16(21)14-7-4-8-20(14)17(22)12-5-3-6-13(10-12)23-2/h3,5-6,9-10,14H,4,7-8H2,1-2H3,(H,18,19,21)/t14-/m0/s1
• InChIKey: UTEUXLOEAFEDEC-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(3-methoxybenzoyl)-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(3-methoxybenzoyl)-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide

登记号

• PubChem SID: 164277340
• PubChem CID: 24315208

理论计算性质

• Acid pKa: 11.008809
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8021685
• LogD (pH = 7.4): 1.8020686
• Log P: 1.8021702
• 摩尔折射率: 89.9464 cm^3
• 极化性: 32.768333 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds