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

• ChemBase编号: 710606
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: c1(n(cnn1)CCC)CNC(=O)Nc1cc(NC(=O)C)ccc1OC
• Canonical SMILES: CCCn1cnnc1CNC(=O)Nc1cc(ccc1OC)NC(=O)C
• InChI: InChI=1S/C16H22N6O3/c1-4-7-22-10-18-21-15(22)9-17-16(24)20-13-8-12(19-11(2)23)5-6-14(13)25-3/h5-6,8,10H,4,7,9H2,1-3H3,(H,19,23)(H2,17,20,24)
• InChIKey: VSIJLMMQAMISSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.805305
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.0027314813
• LogD (pH = 7.4): 0.002832399
• Log P: 0.0028501183
• 摩尔折射率: 97.1005 cm^3
• 极化性: 34.78259 Å^3
• 极化表面积: 110.17 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: 3
• Log P: 0.89
• LOG S: -2.49
• 极化表面积: 110.17 Å^2
• 可自由旋转的化学键: 7