N-[3-({[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]carbamoyl}amino)-2-methylphenyl]-2-methoxyacetamide

• ChemBase编号: 698359
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: n1c(n(nc1C)CCNC(=O)Nc1c(c(NC(=O)COC)ccc1)C)C
• Canonical SMILES: COCC(=O)Nc1cccc(c1C)NC(=O)NCCn1nc(nc1C)C
• InChI: InChI=1S/C17H24N6O3/c1-11-14(20-16(24)10-26-4)6-5-7-15(11)21-17(25)18-8-9-23-13(3)19-12(2)22-23/h5-7H,8-10H2,1-4H3,(H,20,24)(H2,18,21,25)
• InChIKey: UDWWSDRXEYHSNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.81486
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0825102
• LogD (pH = 7.4): 1.0834306
• Log P: 1.083444
• 摩尔折射率: 112.0836 cm^3
• 极化性: 36.47321 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: 0.56
• LOG S: -2.31
• 极化表面积: 110.17 Å^2
• 可自由旋转的化学键: 7