N-{2-methoxy-4-[2-(1H-1,2,4-triazol-1-yl)propanamido]phenyl}-2,2-dimethylpropanamide

• ChemBase编号: 411722
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: C(=O)(C(n1ncnc1)C)Nc1cc(c(NC(=O)C(C)(C)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1NC(=O)C(C)(C)C)NC(=O)C(n1cncn1)C
• InChI: InChI=1S/C17H23N5O3/c1-11(22-10-18-9-19-22)15(23)20-12-6-7-13(14(8-12)25-5)21-16(24)17(2,3)4/h6-11H,1-5H3,(H,20,23)(H,21,24)
• InChIKey: GFIPIVZMMUPDDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methoxy-4-[2-(1H-1,2,4-triazol-1-yl)propanamido]phenyl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{2-methoxy-4-[2-(1,2,4-triazol-1-yl)propanamido]phenyl}-2,2-dimethylpropanamide
• 别名: N-(2-methoxy-4-{[2-(1H-1,2,4-triazol-1-yl)propanoyl]amino}phenyl)-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 12.266393
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0750196
• LogD (pH = 7.4): 2.0752032
• Log P: 2.0752113
• 摩尔折射率: 108.0199 cm^3
• 极化性: 35.53179 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.4
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6