N-cyclobutyl-4-[(pyridin-2-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 435975
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: S(=O)(=O)(NCc1ncccc1)c1ccc(C(=O)NC2CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCc1ccccn1)NC1CCC1
• InChI: InChI=1S/C17H19N3O3S/c21-17(20-14-5-3-6-14)13-7-9-16(10-8-13)24(22,23)19-12-15-4-1-2-11-18-15/h1-2,4,7-11,14,19H,3,5-6,12H2,(H,20,21)
• InChIKey: JVLTYBHCOZSWCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-4-[(pyridin-2-ylmethyl)sulfamoyl]benzamide
• IUPAC传统名: N-cyclobutyl-4-[(pyridin-2-ylmethyl)sulfamoyl]benzamide
• 别名: N-cyclobutyl-4-{[(2-pyridinylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.878679
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3586773
• LogD (pH = 7.4): 1.3741809
• Log P: 1.3756748
• 摩尔折射率: 90.8334 cm^3
• 极化性: 35.627213 Å^3
• 极化表面积: 88.16 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: 4
• 质子供体: 2
• Log P: 1.28
• LOG S: -1.51
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 5