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

• ChemBase编号: 699804
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(nc(c(o1)C)CN1[C@H](C(=O)N)CCC1)c1c(C)cccc1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C17H21N3O2/c1-11-6-3-4-7-13(11)17-19-14(12(2)22-17)10-20-9-5-8-15(20)16(18)21/h3-4,6-7,15H,5,8-10H2,1-2H3,(H2,18,21)/t15-/m0/s1
• InChIKey: AHKFBQDMLISDPL-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.56181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.82013524
• LogD (pH = 7.4): 1.8987395
• Log P: 1.9645532
• 摩尔折射率: 95.2735 cm^3
• 极化性: 33.162952 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: 1.64
• LOG S: -1.78
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 4