N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]-4-(1H-1,2,4-triazol-5-yl)benzamide

• ChemBase编号: 641697
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: n1c([nH]nc1)c1ccc(C(=O)Nc2cc(c(NC(=O)C(C)(C)C)cc2)OC)cc1
• Canonical SMILES: COc1cc(ccc1NC(=O)C(C)(C)C)NC(=O)c1ccc(cc1)c1ncn[nH]1
• InChI: InChI=1S/C21H23N5O3/c1-21(2,3)20(28)25-16-10-9-15(11-17(16)29-4)24-19(27)14-7-5-13(6-8-14)18-22-12-23-26-18/h5-12H,1-4H3,(H,24,27)(H,25,28)(H,22,23,26)
• InChIKey: SUACUNKQOVAZKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]-4-(1H-1,2,4-triazol-5-yl)benzamide
• IUPAC传统名: N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]-4-(2H-1,2,4-triazol-3-yl)benzamide
• 别名: N-{4-[(2,2-dimethylpropanoyl)amino]-3-methoxyphenyl}-4-(1H-1,2,4-triazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.242238
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.586269
• LogD (pH = 7.4): 3.5303125
• Log P: 3.5871408
• 摩尔折射率: 124.5832 cm^3
• 极化性: 42.055984 Å^3
• 极化表面积: 109.0 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: 3
• Log P: 2.18
• LOG S: -3.93
• 极化表面积: 109.0 Å^2
• 可自由旋转的化学键: 6