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

• ChemBase编号: 676093
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(n(nnn1)c1c(C)cccc1)C(N(C(=O)CN(C)C)C)c1ccccc1
• Canonical SMILES: CN(CC(=O)N(C(c1nnnn1c1ccccc1C)c1ccccc1)C)C
• InChI: InChI=1S/C20H24N6O/c1-15-10-8-9-13-17(15)26-20(21-22-23-26)19(16-11-6-5-7-12-16)25(4)18(27)14-24(2)3/h5-13,19H,14H2,1-4H3
• InChIKey: JWOAHSSMPZQUGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.60403174
• LogD (pH = 7.4): 2.2405581
• Log P: 2.593477
• 摩尔折射率: 107.9619 cm^3
• 极化性: 40.796593 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 1.66
• LOG S: -3.28
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6