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

• ChemBase编号: 666846
• 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)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C21H23N5O3/c1-3-15-13-19(29-24-15)21(28)26-11-4-5-18(26)20(27)23-16-6-8-17(9-7-16)25-12-10-22-14(25)2/h6-10,12-13,18H,3-5,11H2,1-2H3,(H,23,27)/t18-/m0/s1
• InChIKey: XLABMCZJMGFRRP-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.384443
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.85177344
• LogD (pH = 7.4): 1.6697439
• Log P: 1.803959
• 摩尔折射率: 119.505 cm^3
• 极化性: 40.898155 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: -0.02
• LOG S: -3.36
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 5