2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]acetamide

• ChemBase编号: 828590
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(c(nnn1)N)CC(=O)N(Cc1c(OC)cccc1)Cc1cc(ccc1)C
• Canonical SMILES: COc1ccccc1CN(C(=O)Cn1nnnc1N)Cc1cccc(c1)C
• InChI: InChI=1S/C19H22N6O2/c1-14-6-5-7-15(10-14)11-24(12-16-8-3-4-9-17(16)27-2)18(26)13-25-19(20)21-22-23-25/h3-10H,11-13H2,1-2H3,(H2,20,21,23)
• InChIKey: UWKYDFIHGBMXEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]acetamide
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]acetamide
• 别名: 2-(5-amino-1H-tetrazol-1-yl)-N-(2-methoxybenzyl)-N-(3-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 17.289196
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1311243
• LogD (pH = 7.4): 2.131125
• Log P: 2.131125
• 摩尔折射率: 116.1381 cm^3
• 极化性: 38.577324 Å^3
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.08
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 7