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

• ChemBase编号: 781194
• 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)NCCc2ccncc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NC1CCC1)NCCc1ccncc1
• InChI: InChI=1S/C18H21N3O3S/c22-18(20-13-10-14-8-11-19-12-9-14)15-4-6-17(7-5-15)25(23,24)21-16-2-1-3-16/h4-9,11-12,16,21H,1-3,10,13H2,(H,20,22)
• InChIKey: WVKJFGDRNJFJCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.888866
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4665533
• LogD (pH = 7.4): 1.5798818
• Log P: 1.5828642
• 摩尔折射率: 96.1106 cm^3
• 极化性: 37.46417 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