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

• ChemBase编号: 437307
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1n[nH]c(n1)c1cc(CNC(=O)C(c2cc(ccc2)C)N(C)C)ccc1
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCc1cccc(c1)c1nnn[nH]1)C
• InChI: InChI=1S/C19H22N6O/c1-13-6-4-8-15(10-13)17(25(2)3)19(26)20-12-14-7-5-9-16(11-14)18-21-23-24-22-18/h4-11,17H,12H2,1-3H3,(H,20,26)(H,21,22,23,24)
• InChIKey: VFFJNFKPRJHUDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2914505
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.54569733
• LogD (pH = 7.4): 0.7903955
• Log P: 0.578376
• 摩尔折射率: 114.1655 cm^3
• 极化性: 38.95666 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: 2.33
• LOG S: -3.74
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6