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

• ChemBase编号: 647681
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c1(nnn[nH]1)c1c(C(=O)NCc2c(cc(cc2)OC)OC)cccc1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C17H17N5O3/c1-24-12-8-7-11(15(9-12)25-2)10-18-17(23)14-6-4-3-5-13(14)16-19-21-22-20-16/h3-9H,10H2,1-2H3,(H,18,23)(H,19,20,21,22)
• InChIKey: YCPVGVUYPXMZEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.134111
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.54832524
• LogD (pH = 7.4): 0.13479882
• Log P: 1.7372528
• 摩尔折射率: 104.9343 cm^3
• 极化性: 34.989697 Å^3
• 极化表面积: 102.02 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: 6
• 质子供体: 2
• Log P: 1.53
• LOG S: -2.98
• 极化表面积: 102.02 Å^2
• 可自由旋转的化学键: 6