N-{2-chloro-4-[2-(1H-1,2,3,4-tetrazol-1-yl)acetamido]phenyl}-2,2-dimethylpropanamide

• ChemBase编号: 739501
• 分子式: C14H17ClN6O2
• 平均质量: 336.77678
• 单一同位素质量: 336.11015149
• SMILES: n1nn(cn1)CC(=O)Nc1cc(c(NC(=O)C(C)(C)C)cc1)Cl
• Canonical SMILES: O=C(Cn1cnnn1)Nc1ccc(c(c1)Cl)NC(=O)C(C)(C)C
• InChI: InChI=1S/C14H17ClN6O2/c1-14(2,3)13(23)18-11-5-4-9(6-10(11)15)17-12(22)7-21-8-16-19-20-21/h4-6,8H,7H2,1-3H3,(H,17,22)(H,18,23)
• InChIKey: CAOWBMLKUIHEDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-chloro-4-[2-(1H-1,2,3,4-tetrazol-1-yl)acetamido]phenyl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{2-chloro-4-[2-(1,2,3,4-tetrazol-1-yl)acetamido]phenyl}-2,2-dimethylpropanamide
• 别名: N-{2-chloro-4-[(1H-tetrazol-1-ylacetyl)amino]phenyl}-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 12.491165
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9062883
• LogD (pH = 7.4): 1.906285
• Log P: 1.9062884
• 摩尔折射率: 101.2667 cm^3
• 极化性: 32.26853 Å^3
• 极化表面积: 101.8 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: 2
• Log P: 1.13
• LOG S: -2.62
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 5