3-(4-hydroxyphenyl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}benzamide

• ChemBase编号: 835688
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: Oc1ccc(cc1)c1cccc(c1)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C17H17N5O2S/c1-22-17(19-20-21-22)25-10-9-18-16(24)14-4-2-3-13(11-14)12-5-7-15(23)8-6-12/h2-8,11,23H,9-10H2,1H3,(H,18,24)
• InChIKey: QIOFFJFLAXBYQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}benzamide
• IUPAC传统名: 3-(4-hydroxyphenyl)-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}benzamide
• 别名: 4'-hydroxy-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.861917
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6251717
• LogD (pH = 7.4): 2.623703
• Log P: 2.6251907
• 摩尔折射率: 111.1512 cm^3
• 极化性: 37.882492 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.29
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6