(3S)-1-{5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}pyrrolidin-3-ol

• ChemBase编号: 436408
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: c1(C(=O)N2C[C@H](CC2)O)noc(c1)COc1ccc(n2ncnc2)cc1
• Canonical SMILES: O[C@H]1CCN(C1)C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C17H17N5O4/c23-13-5-6-21(8-13)17(24)16-7-15(26-20-16)9-25-14-3-1-12(2-4-14)22-11-18-10-19-22/h1-4,7,10-11,13,23H,5-6,8-9H2/t13-/m0/s1
• InChIKey: OAXSLDNOMFRWQN-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-{5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-{5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}pyrrolidin-3-ol
• 别名: (3S)-1-[(5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}isoxazol-3-yl)carbonyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.826799
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.16573781
• LogD (pH = 7.4): 0.16583441
• Log P: 0.16583566
• 摩尔折射率: 93.3478 cm^3
• 极化性: 34.79724 Å^3
• 极化表面积: 106.51 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: 7
• 质子供体: 1
• Log P: -2.16
• LOG S: -1.26
• 极化表面积: 106.51 Å^2
• 可自由旋转的化学键: 5