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

• ChemBase编号: 315322
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: c1(n(nnn1)c1c(C)cccc1)C(N(C(=O)c1nocc1)C)c1ccccc1
• Canonical SMILES: O=C(N(C(c1nnnn1c1ccccc1C)c1ccccc1)C)c1ccon1
• InChI: InChI=1S/C20H18N6O2/c1-14-8-6-7-11-17(14)26-19(21-23-24-26)18(15-9-4-3-5-10-15)25(2)20(27)16-12-13-28-22-16/h3-13,18H,1-2H3
• InChIKey: VWSOKKIGWRZDBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3065486
• LogD (pH = 7.4): 3.3065486
• Log P: 3.3065486
• 摩尔折射率: 106.2734 cm^3
• 极化性: 39.123135 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.69
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5