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

• ChemBase编号: 837647
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(nc(c(o1)C)CN1[C@H](C(=O)N)CCC1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)CN1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C19H25N3O4/c1-11-16(24-3)8-7-13(17(11)25-4)19-21-14(12(2)26-19)10-22-9-5-6-15(22)18(20)23/h7-8,15H,5-6,9-10H2,1-4H3,(H2,20,23)/t15-/m0/s1
• InChIKey: UQMOIZYZBWMDSV-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.327954
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5720527
• LogD (pH = 7.4): 1.5929728
• Log P: 1.6492107
• 摩尔折射率: 108.1999 cm^3
• 极化性: 38.216896 Å^3
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.02
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 4