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

• ChemBase编号: 544505
• 分子式: C16H18ClN3O2
• 平均质量: 319.78602
• 单一同位素质量: 319.10875451
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN1[C@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1Cc1nc(oc1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H18ClN3O2/c1-10-13(9-20-8-2-3-14(20)15(18)21)19-16(22-10)11-4-6-12(17)7-5-11/h4-7,14H,2-3,8-9H2,1H3,(H2,18,21)/t14-/m0/s1
• InChIKey: NTOMTTNWXDHMBW-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.528571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9317731
• LogD (pH = 7.4): 1.9924934
• Log P: 2.0551765
• 摩尔折射率: 95.0371 cm^3
• 极化性: 33.28029 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: 2.17
• LOG S: -2.36
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 4