(2S)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 539498
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: n1c(c(oc1c1sccc1)C)CN1[C@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C14H17N3O2S/c1-9-10(8-17-6-2-4-11(17)13(15)18)16-14(19-9)12-5-3-7-20-12/h3,5,7,11H,2,4,6,8H2,1H3,(H2,15,18)/t11-/m0/s1
• InChIKey: PBXGYPMSJAKIAW-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidine-2-carboxamide
• 别名: 1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.415317
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43558687
• LogD (pH = 7.4): 1.2006757
• Log P: 1.22828
• 摩尔折射率: 87.1222 cm^3
• 极化性: 30.09764 Å^3
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -1.62
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 4