N-(4-methoxyphenyl)-3-{[(6-methylpyridin-2-yl)methyl]amino}-5-(methylsulfamoyl)benzamide

• ChemBase编号: 577863
• 分子式: C22H24N4O4S
• 平均质量: 440.51536
• 单一同位素质量: 440.15182627
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2ccc(cc2)OC)cc(c1)NCc1nc(ccc1)C)NC
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1cc(NCc2cccc(n2)C)cc(c1)S(=O)(=O)NC
• InChI: InChI=1S/C22H24N4O4S/c1-15-5-4-6-18(25-15)14-24-19-11-16(12-21(13-19)31(28,29)23-2)22(27)26-17-7-9-20(30-3)10-8-17/h4-13,23-24H,14H2,1-3H3,(H,26,27)
• InChIKey: HURVSPRQKUNQKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxyphenyl)-3-{[(6-methylpyridin-2-yl)methyl]amino}-5-(methylsulfamoyl)benzamide
• IUPAC传统名: N-(4-methoxyphenyl)-3-{[(6-methylpyridin-2-yl)methyl]amino}-5-(methylsulfamoyl)benzamide
• 别名: N-(4-methoxyphenyl)-3-[(methylamino)sulfonyl]-5-{[(6-methyl-2-pyridinyl)methyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 9.936895
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.8822294
• LogD (pH = 7.4): 1.927841
• Log P: 1.9295871
• 摩尔折射率: 121.8281 cm^3
• 极化性: 46.0224 Å^3
• 极化表面积: 109.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.03
• LOG S: -5.3
• 极化表面积: 109.42 Å^2
• 可自由旋转的化学键: 6