5-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)thiophene-2-sulfonamide

• ChemBase编号: 632657
• 分子式: C17H17N3O3S2
• 平均质量: 375.46518
• 单一同位素质量: 375.07113342
• SMILES: S(=O)(=O)(c1sc(cc1)C)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNS(=O)(=O)c1ccc(s1)C
• InChI: InChI=1S/C17H17N3O3S2/c1-12-5-7-15(11-19-12)23-17-14(4-3-9-18-17)10-20-25(21,22)16-8-6-13(2)24-16/h3-9,11,20H,10H2,1-2H3
• InChIKey: LQWAPRKKBGMRRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)thiophene-2-sulfonamide
• IUPAC传统名: 5-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)thiophene-2-sulfonamide
• 别名: 5-methyl-N-({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl)-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.070836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.77341
• LogD (pH = 7.4): 2.9003296
• Log P: 2.9104946
• 摩尔折射率: 95.8792 cm^3
• 极化性: 37.817314 Å^3
• 极化表面积: 81.18 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: 2.71
• LOG S: -4.84
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 5