N-methyl-N-(quinolin-5-ylmethyl)-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 541114
• 分子式: C19H16N6O
• 平均质量: 344.36994
• 单一同位素质量: 344.13855916
• SMILES: c1(nnn[nH]1)c1c(C(=O)N(Cc2c3c(nccc3)ccc2)C)cccc1
• Canonical SMILES: CN(C(=O)c1ccccc1c1[nH]nnn1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C19H16N6O/c1-25(12-13-6-4-10-17-14(13)9-5-11-20-17)19(26)16-8-3-2-7-15(16)18-21-23-24-22-18/h2-11H,12H2,1H3,(H,21,22,23,24)
• InChIKey: GNRHGLGZZKHQTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(quinolin-5-ylmethyl)-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC传统名: N-methyl-N-(quinolin-5-ylmethyl)-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: N-methyl-N-(5-quinolinylmethyl)-2-(1H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 4.20687
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2410305
• LogD (pH = 7.4): 0.831413
• Log P: 1.9456322
• 摩尔折射率: 110.8259 cm^3
• 极化性: 38.395145 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.52
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4