N-(6-methylpyridin-3-yl)-4-[(oxolan-3-yl)sulfamoyl]benzamide

• ChemBase编号: 537554
• 分子式: C17H19N3O4S
• 平均质量: 361.41546
• 单一同位素质量: 361.1096271
• SMILES: S(=O)(=O)(NC1CCOC1)c1ccc(C(=O)Nc2cnc(cc2)C)cc1
• Canonical SMILES: Cc1ccc(cn1)NC(=O)c1ccc(cc1)S(=O)(=O)NC1COCC1
• InChI: InChI=1S/C17H19N3O4S/c1-12-2-5-14(10-18-12)19-17(21)13-3-6-16(7-4-13)25(22,23)20-15-8-9-24-11-15/h2-7,10,15,20H,8-9,11H2,1H3,(H,19,21)
• InChIKey: ZDFNMCHFCHNFOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methylpyridin-3-yl)-4-[(oxolan-3-yl)sulfamoyl]benzamide
• IUPAC传统名: N-(6-methylpyridin-3-yl)-4-[(oxolan-3-yl)sulfamoyl]benzamide
• 别名: N-(6-methyl-3-pyridinyl)-4-[(tetrahydro-3-furanylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.776793
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.59823745
• LogD (pH = 7.4): 0.70653015
• Log P: 0.70976156
• 摩尔折射率: 94.6908 cm^3
• 极化性: 36.453613 Å^3
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.77
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 4