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

• ChemBase编号: 534959
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1[C@H](C(=O)N)CCC1
• Canonical SMILES: COc1ccc(cc1C)c1nc(c(o1)C)CN1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C18H23N3O3/c1-11-9-13(6-7-16(11)23-3)18-20-14(12(2)24-18)10-21-8-4-5-15(21)17(19)22/h6-7,9,15H,4-5,8,10H2,1-3H3,(H2,19,22)/t15-/m0/s1
• InChIKey: UHSIYZBZALWFIZ-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.558642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.66506195
• LogD (pH = 7.4): 1.7414622
• Log P: 1.806882
• 摩尔折射率: 101.7367 cm^3
• 极化性: 35.682674 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.21
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 4