N-[4-methoxy-3-({[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 380150
• 分子式: C15H20N6O3
• 平均质量: 332.3577
• 单一同位素质量: 332.15968853
• SMILES: c1(nc([nH]n1)C)C(NC(=O)Nc1cc(NC(=O)C)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1NC(=O)NC(c1n[nH]c(n1)C)C)NC(=O)C
• InChI: InChI=1S/C15H20N6O3/c1-8(14-17-9(2)20-21-14)16-15(23)19-12-7-11(18-10(3)22)5-6-13(12)24-4/h5-8H,1-4H3,(H,18,22)(H2,16,19,23)(H,17,20,21)
• InChIKey: FRYBLBVZOYRVEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methoxy-3-({[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: N-[4-methoxy-3-({[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• 别名: N-{4-methoxy-3-[({[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]amino}carbonyl)amino]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.026142
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.9951128
• LogD (pH = 7.4): 0.9856605
• Log P: 0.9955278
• 摩尔折射率: 91.74 cm^3
• 极化性: 32.94583 Å^3
• 极化表面积: 121.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 0.31
• LOG S: -3.2
• 极化表面积: 121.03 Å^2
• 可自由旋转的化学键: 5