4-methyl-N-{2-methyl-5-[2-(1H-1,2,3,4-tetrazol-1-yl)acetamido]phenyl}benzamide

• ChemBase编号: 690875
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: n1nn(cn1)CC(=O)Nc1cc(NC(=O)c2ccc(cc2)C)c(cc1)C
• Canonical SMILES: O=C(Cn1cnnn1)Nc1ccc(c(c1)NC(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C18H18N6O2/c1-12-3-6-14(7-4-12)18(26)21-16-9-15(8-5-13(16)2)20-17(25)10-24-11-19-22-23-24/h3-9,11H,10H2,1-2H3,(H,20,25)(H,21,26)
• InChIKey: PIZQZQAUUWIBQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{2-methyl-5-[2-(1H-1,2,3,4-tetrazol-1-yl)acetamido]phenyl}benzamide
• IUPAC传统名: 4-methyl-N-{2-methyl-5-[2-(1,2,3,4-tetrazol-1-yl)acetamido]phenyl}benzamide
• 别名: 4-methyl-N-{2-methyl-5-[(1H-tetrazol-1-ylacetyl)amino]phenyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.274256
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3837245
• LogD (pH = 7.4): 2.383724
• Log P: 2.3837245
• 摩尔折射率: 113.5124 cm^3
• 极化性: 36.02745 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: 1.53
• LOG S: -3.06
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 5