N-methyl-3-(quinolin-8-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)-N-(thiophen-2-ylmethyl)benzamide

• ChemBase编号: 767872
• 分子式: C23H18N6OS
• 平均质量: 426.49362
• 单一同位素质量: 426.12628023
• SMILES: n1(nnnc1)c1cc(C(=O)N(Cc2sccc2)C)cc(c2c3ncccc3ccc2)c1
• Canonical SMILES: CN(C(=O)c1cc(cc(c1)n1cnnn1)c1cccc2c1nccc2)Cc1cccs1
• InChI: InChI=1S/C23H18N6OS/c1-28(14-20-7-4-10-31-20)23(30)18-11-17(12-19(13-18)29-15-25-26-27-29)21-8-2-5-16-6-3-9-24-22(16)21/h2-13,15H,14H2,1H3
• InChIKey: DUIWMMNGHRSFOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(quinolin-8-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)-N-(thiophen-2-ylmethyl)benzamide
• IUPAC传统名: N-methyl-3-(quinolin-8-yl)-5-(1,2,3,4-tetrazol-1-yl)-N-(thiophen-2-ylmethyl)benzamide
• 别名: N-methyl-3-(8-quinolinyl)-5-(1H-tetrazol-1-yl)-N-(2-thienylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7398098
• LogD (pH = 7.4): 3.7507555
• Log P: 3.7508972
• 摩尔折射率: 122.4247 cm^3
• 极化性: 47.999977 Å^3
• 极化表面积: 76.8 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: 6
• 质子供体: 0
• Log P: 3.37
• LOG S: -5.58
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5