(2S)-1-(5-ethyl-1,3-oxazole-4-carbonyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 835202
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: c1(C(=O)N2[C@H](C(=O)Nc3ccc(n4c(ncc4)C)cc3)CCC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCC[C@H]1C(=O)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C21H23N5O3/c1-3-18-19(23-13-29-18)21(28)26-11-4-5-17(26)20(27)24-15-6-8-16(9-7-15)25-12-10-22-14(25)2/h6-10,12-13,17H,3-5,11H2,1-2H3,(H,24,27)/t17-/m0/s1
• InChIKey: BTAKKKNYMNRUHC-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(5-ethyl-1,3-oxazole-4-carbonyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(5-ethyl-1,3-oxazole-4-carbonyl)-N-[4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.384624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.78514713
• LogD (pH = 7.4): 1.6031168
• Log P: 1.7373319
• 摩尔折射率: 118.9782 cm^3
• 极化性: 40.897583 Å^3
• 极化表面积: 93.26 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: 0.22
• LOG S: -3.57
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 5