N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}thiophene-2-sulfonamide

• ChemBase编号: 609046
• 分子式: C17H16N2O4S2
• 平均质量: 376.44994
• 单一同位素质量: 376.055149
• SMILES: S(=O)(=O)(c1sccc1)NCc1c(Oc2c(OC)cccc2)nccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C17H16N2O4S2/c1-22-14-7-2-3-8-15(14)23-17-13(6-4-10-18-17)12-19-25(20,21)16-9-5-11-24-16/h2-11,19H,12H2,1H3
• InChIKey: JRGZWSZXYOGRPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}thiophene-2-sulfonamide
• 别名: N-{[2-(2-methoxyphenoxy)-3-pyridinyl]methyl}-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.784621
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.193009
• LogD (pH = 7.4): 3.1777487
• Log P: 3.1932647
• 摩尔折射率: 94.8515 cm^3
• 极化性: 37.71166 Å^3
• 极化表面积: 77.52 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: 6
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.14
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 5