4-[(oxan-4-yl)sulfamoyl]-N-(pyridin-3-yl)benzamide

• ChemBase编号: 358763
• 分子式: C17H19N3O4S
• 平均质量: 361.41546
• 单一同位素质量: 361.1096271
• SMILES: S(=O)(=O)(NC1CCOCC1)c1ccc(C(=O)Nc2cnccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NC1CCOCC1)Nc1cccnc1
• InChI: InChI=1S/C17H19N3O4S/c21-17(19-15-2-1-9-18-12-15)13-3-5-16(6-4-13)25(22,23)20-14-7-10-24-11-8-14/h1-6,9,12,14,20H,7-8,10-11H2,(H,19,21)
• InChIKey: QVFAMVKGVRVEMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(oxan-4-yl)sulfamoyl]-N-(pyridin-3-yl)benzamide
• IUPAC传统名: 4-[(oxan-4-yl)sulfamoyl]-N-(pyridin-3-yl)benzamide
• 别名: N-3-pyridinyl-4-[(tetrahydro-2H-pyran-4-ylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.783166
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.61068773
• LogD (pH = 7.4): 0.63639826
• Log P: 0.63835114
• 摩尔折射率: 94.9647 cm^3
• 极化性: 36.527657 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: 1.02
• LOG S: -2.71
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 4