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

• ChemBase编号: 610533
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: S(=O)(=O)(NCc1ccncc1)c1ccc(C(=O)NC2CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCc1ccncc1)NC1CCC1
• InChI: InChI=1S/C17H19N3O3S/c21-17(20-15-2-1-3-15)14-4-6-16(7-5-14)24(22,23)19-12-13-8-10-18-11-9-13/h4-11,15,19H,1-3,12H2,(H,20,21)
• InChIKey: LLZYQFQUHUJNLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.883637
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1847878
• LogD (pH = 7.4): 1.2913257
• Log P: 1.2942029
• 摩尔折射率: 91.3556 cm^3
• 极化性: 35.62612 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