N-{2-[1-(4-methoxyphenyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide

• ChemBase编号: 710131
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1n(c(nc1C1CCOCC1)CCNC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1CCNC(=O)C)C1CCOCC1
• InChI: InChI=1S/C18H24N4O3/c1-13(23)19-10-7-17-20-18(14-8-11-25-12-9-14)21-22(17)15-3-5-16(24-2)6-4-15/h3-6,14H,7-12H2,1-2H3,(H,19,23)
• InChIKey: OEBJKOVWEPRWCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(4-methoxyphenyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[2-(4-methoxyphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]ethyl}acetamide
• 别名: N-{2-[1-(4-methoxyphenyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.29474
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3115152
• LogD (pH = 7.4): 1.3115368
• Log P: 1.3115371
• 摩尔折射率: 95.3757 cm^3
• 极化性: 36.71167 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.52
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 6