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

• ChemBase编号: 411879
• 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)NCc2cnccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NC1COCC1)NCc1cccnc1
• InChI: InChI=1S/C17H19N3O4S/c21-17(19-11-13-2-1-8-18-10-13)14-3-5-16(6-4-14)25(22,23)20-15-7-9-24-12-15/h1-6,8,10,15,20H,7,9,11-12H2,(H,19,21)
• InChIKey: WESKMKHQXKBCBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(oxolan-3-yl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 4-[(oxolan-3-yl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide
• 别名: N-(3-pyridinylmethyl)-4-[(tetrahydro-3-furanylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.879888
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.21275166
• LogD (pH = 7.4): 0.2830104
• Log P: 0.28529605
• 摩尔折射率: 93.1535 cm^3
• 极化性: 36.348293 Å^3
• 极化表面积: 97.39 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: 2
• Log P: 0.43
• LOG S: -0.9
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 5