2-[3-(methoxymethyl)-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide

• ChemBase编号: 462017
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: n1(c(=O)n(nc1COC)CC(=O)NCc1oc(cc1)C)c1ccccc1
• Canonical SMILES: COCc1nn(c(=O)n1c1ccccc1)CC(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C18H20N4O4/c1-13-8-9-15(26-13)10-19-17(23)11-21-18(24)22(16(20-21)12-25-2)14-6-4-3-5-7-14/h3-9H,10-12H2,1-2H3,(H,19,23)
• InChIKey: OTAUPUSAPYPYTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(methoxymethyl)-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide
• IUPAC传统名: 2-[3-(methoxymethyl)-5-oxo-4-phenyl-1,2,4-triazol-1-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide
• 别名: 2-[3-(methoxymethyl)-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[(5-methyl-2-furyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.985412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2503284
• LogD (pH = 7.4): 1.2503275
• Log P: 1.2503284
• 摩尔折射率: 94.1467 cm^3
• 极化性: 35.730793 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.07
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 7