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

• ChemBase编号: 769154
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1cc(c2oc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C16H17N5O2S/c1-11-6-7-14(23-11)12-4-3-5-13(10-12)15(22)17-8-9-24-16-18-19-20-21(16)2/h3-7,10H,8-9H2,1-2H3,(H,17,22)
• InChIKey: CNRPCCWVNGYLCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.881682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1885638
• LogD (pH = 7.4): 2.188564
• Log P: 2.188564
• 摩尔折射率: 106.7109 cm^3
• 极化性: 35.926033 Å^3
• 极化表面积: 85.84 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: 1
• Log P: 2.92
• LOG S: -4.19
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6