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

• ChemBase编号: 524453
• 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)NC(COC)CC
• Canonical SMILES: COCC(NC(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)CC
• InChI: InChI=1S/C18H21N5O4/c1-3-13(9-25-2)21-18(24)17-8-16(27-22-17)10-26-15-6-4-14(5-7-15)23-12-19-11-20-23/h4-8,11-13H,3,9-10H2,1-2H3,(H,21,24)
• InChIKey: VMCSVNCTJTWVMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.275195
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5760838
• LogD (pH = 7.4): 1.5761753
• Log P: 1.5761817
• 摩尔折射率: 99.5785 cm^3
• 极化性: 37.411205 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: -3.84
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 7