3-methoxy-2-methyl-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]benzamide

• ChemBase编号: 730917
• 分子式: C12H14N4O3
• 平均质量: 262.26456
• 单一同位素质量: 262.10659033
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)c1c(c(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1C)C(=O)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C12H14N4O3/c1-7-8(4-3-5-9(7)19-2)11(17)13-6-10-14-12(18)16-15-10/h3-5H,6H2,1-2H3,(H,13,17)(H2,14,15,16,18)
• InChIKey: YUIPTDSSQBWDRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-2-methyl-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]benzamide
• IUPAC传统名: 3-methoxy-2-methyl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide
• 别名: 3-methoxy-2-methyl-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.4136
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5442931
• LogD (pH = 7.4): 0.50776213
• Log P: 0.5447829
• 摩尔折射率: 68.144 cm^3
• 极化性: 25.399626 Å^3
• 极化表面积: 91.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.66
• LOG S: -1.86
• 极化表面积: 99.87 Å^2
• 可自由旋转的化学键: 4