4-(cyclobutylsulfamoyl)-N-[2-(pyridin-3-yl)ethyl]benzamide

• ChemBase编号: 411794
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: S(=O)(=O)(NC1CCC1)c1ccc(C(=O)NCCc2cnccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NC1CCC1)NCCc1cccnc1
• InChI: InChI=1S/C18H21N3O3S/c22-18(20-12-10-14-3-2-11-19-13-14)15-6-8-17(9-7-15)25(23,24)21-16-4-1-5-16/h2-3,6-9,11,13,16,21H,1,4-5,10,12H2,(H,20,22)
• InChIKey: QPCBKZDXGRJPBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclobutylsulfamoyl)-N-[2-(pyridin-3-yl)ethyl]benzamide
• IUPAC传统名: 4-(cyclobutylsulfamoyl)-N-[2-(pyridin-3-yl)ethyl]benzamide
• 别名: 4-[(cyclobutylamino)sulfonyl]-N-[2-(3-pyridinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.8888645
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.491957
• LogD (pH = 7.4): 1.5803125
• Log P: 1.5828642
• 摩尔折射率: 96.1106 cm^3
• 极化性: 37.464325 Å^3
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -1.82
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 6