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

• ChemBase编号: 777749
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(nc(c(o1)C)CN1[C@H](C(=O)N)CCC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nc(c(o1)C)CN1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C19H25N3O3/c1-11-12(2)17(24-4)8-7-14(11)19-21-15(13(3)25-19)10-22-9-5-6-16(22)18(20)23/h7-8,16H,5-6,9-10H2,1-4H3,(H2,20,23)/t16-/m0/s1
• InChIKey: MMGROMJSUURADL-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.489659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1778584
• LogD (pH = 7.4): 2.254789
• Log P: 2.3203034
• 摩尔折射率: 106.7779 cm^3
• 极化性: 37.44596 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: 2.11
• LOG S: -2.3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 4