5-methyl-N-[(2-phenoxypyridin-3-yl)methyl]thiophene-2-sulfonamide

• ChemBase编号: 749744
• 分子式: C17H16N2O3S2
• 平均质量: 360.45054
• 单一同位素质量: 360.06023438
• SMILES: S(=O)(=O)(c1sc(cc1)C)NCc1c(Oc2ccccc2)nccc1
• Canonical SMILES: Cc1ccc(s1)S(=O)(=O)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C17H16N2O3S2/c1-13-9-10-16(23-13)24(20,21)19-12-14-6-5-11-18-17(14)22-15-7-3-2-4-8-15/h2-11,19H,12H2,1H3
• InChIKey: JOSTZCPAZPLCPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(2-phenoxypyridin-3-yl)methyl]thiophene-2-sulfonamide
• IUPAC传统名: 5-methyl-N-[(2-phenoxypyridin-3-yl)methyl]thiophene-2-sulfonamide
• 别名: 5-methyl-N-[(2-phenoxy-3-pyridinyl)methyl]-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.070791
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9966285
• LogD (pH = 7.4): 3.988681
• Log P: 3.9967968
• 摩尔折射率: 93.4446 cm^3
• 极化性: 36.928413 Å^3
• 极化表面积: 68.29 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: 3.7
• LOG S: -4.74
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 5