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

• ChemBase编号: 431048
• 分子式: C14H15N5O2S
• 平均质量: 317.3662
• 单一同位素质量: 317.09464575
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1cc2cc(oc2cc1)C
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C14H15N5O2S/c1-9-7-11-8-10(3-4-12(11)21-9)13(20)15-5-6-22-14-16-17-18-19(14)2/h3-4,7-8H,5-6H2,1-2H3,(H,15,20)
• InChIKey: FJCWEASXJDLOHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.820882
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6402152
• LogD (pH = 7.4): 1.6402154
• Log P: 1.6402154
• 摩尔折射率: 98.0249 cm^3
• 极化性: 32.50116 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: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.32
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5