N-[2-(propan-2-yloxy)ethyl]-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 517564
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)NCCOC(C)C
• Canonical SMILES: CC(OCCNC(=O)c1noc(c1)COc1ccc(cc1)n1ncnc1)C
• InChI: InChI=1S/C18H21N5O4/c1-13(2)25-8-7-20-18(24)17-9-16(27-22-17)10-26-15-5-3-14(4-6-15)23-12-19-11-21-23/h3-6,9,11-13H,7-8,10H2,1-2H3,(H,20,24)
• InChIKey: BLFALEBOORWDHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(propan-2-yloxy)ethyl]-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2-isopropoxyethyl)-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-(2-isopropoxyethyl)-5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.153087
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4103693
• LogD (pH = 7.4): 1.4104592
• Log P: 1.4104673
• 摩尔折射率: 99.8031 cm^3
• 极化性: 37.41121 Å^3
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.93
• LOG S: -4.57
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 8