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

• ChemBase编号: 682142
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1c(nnn1C)c1ccc(C(=O)NCC(c2c(C)cccc2)N(C)C)cc1
• Canonical SMILES: CN(C(c1ccccc1C)CNC(=O)c1ccc(cc1)c1nnn(n1)C)C
• InChI: InChI=1S/C20H24N6O/c1-14-7-5-6-8-17(14)18(25(2)3)13-21-20(27)16-11-9-15(10-12-16)19-22-24-26(4)23-19/h5-12,18H,13H2,1-4H3,(H,21,27)
• InChIKey: JISQWJIIAUMFNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.228458
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7353117
• LogD (pH = 7.4): 2.5266259
• Log P: 3.4886882
• 摩尔折射率: 129.9544 cm^3
• 极化性: 40.501545 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: 2.82
• LOG S: -4.27
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6