7-fluoro-3-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-benzofuran-2-carboxamide

• ChemBase编号: 466792
• 分子式: C14H14FN5O2S
• 平均质量: 335.3566632
• 单一同位素质量: 335.08522393
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)NCCSc1n(nnn1)C
• Canonical SMILES: O=C(c1oc2c(c1C)cccc2F)NCCSc1nnnn1C
• InChI: InChI=1S/C14H14FN5O2S/c1-8-9-4-3-5-10(15)12(9)22-11(8)13(21)16-6-7-23-14-17-18-19-20(14)2/h3-5H,6-7H2,1-2H3,(H,16,21)
• InChIKey: ZFXQZKWYTDAECH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-fluoro-3-methyl-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-benzofuran-2-carboxamide
• 别名: 7-fluoro-3-methyl-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.157177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0167785
• LogD (pH = 7.4): 2.0167785
• Log P: 2.0167785
• 摩尔折射率: 98.0103 cm^3
• 极化性: 32.24371 Å^3
• 极化表面积: 85.84 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: 1
• Log P: 2.15
• LOG S: -5.03
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5