2-(dimethylamino)-2-(2-methylphenyl)-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]acetamide

• ChemBase编号: 783434
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1(c(nnn1)CNC(=O)C(c1c(C)cccc1)N(C)C)c1ccccc1
• Canonical SMILES: Cc1ccccc1C(C(=O)NCc1nnnn1c1ccccc1)N(C)C
• InChI: InChI=1S/C19H22N6O/c1-14-9-7-8-12-16(14)18(24(2)3)19(26)20-13-17-21-22-23-25(17)15-10-5-4-6-11-15/h4-12,18H,13H2,1-3H3,(H,20,26)
• InChIKey: GAGMYYVAZHNPQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-methylphenyl)-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-methylphenyl)-N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]acetamide
• 别名: 2-(dimethylamino)-2-(2-methylphenyl)-N-[(1-phenyl-1H-tetrazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.947987
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4710423
• LogD (pH = 7.4): 2.0667882
• Log P: 2.369801
• 摩尔折射率: 103.0652 cm^3
• 极化性: 38.95464 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 3.18
• LOG S: -4.47
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6