N-(2-benzamido-5-methylphenyl)-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 719041
• 分子式: C23H20N6O2
• 平均质量: 412.4439
• 单一同位素质量: 412.16477391
• SMILES: n1(nnnc1C)c1cc(C(=O)Nc2c(NC(=O)c3ccccc3)ccc(c2)C)ccc1
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)c1cccc(c1)n1nnnc1C)NC(=O)c1ccccc1
• InChI: InChI=1S/C23H20N6O2/c1-15-11-12-20(24-22(30)17-7-4-3-5-8-17)21(13-15)25-23(31)18-9-6-10-19(14-18)29-16(2)26-27-28-29/h3-14H,1-2H3,(H,24,30)(H,25,31)
• InChIKey: RUXDXPAQMQIDKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.208194
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8309257
• LogD (pH = 7.4): 3.8309252
• Log P: 3.830926
• 摩尔折射率: 123.5418 cm^3
• 极化性: 44.400322 Å^3
• 极化表面积: 101.8 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: 5
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.8
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 5