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

• ChemBase编号: 316794
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(nnn[nH]1)c1c(C(=O)NCC(c2c(C)cccc2)N(C)C)cccc1
• Canonical SMILES: CN(C(c1ccccc1C)CNC(=O)c1ccccc1c1[nH]nnn1)C
• InChI: InChI=1S/C19H22N6O/c1-13-8-4-5-9-14(13)17(25(2)3)12-20-19(26)16-11-7-6-10-15(16)18-21-23-24-22-18/h4-11,17H,12H2,1-3H3,(H,20,26)(H,21,22,23,24)
• InChIKey: DBERZUWVYHAGTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1341777
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.61753625
• LogD (pH = 7.4): 0.6998593
• Log P: 0.63171077
• 摩尔折射率: 114.7384 cm^3
• 极化性: 38.749058 Å^3
• 极化表面积: 86.8 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: 2.08
• LOG S: -3.53
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6