N-cyclobutyl-3-[(oxolan-3-yl)sulfamoyl]benzamide

• ChemBase编号: 781166
• 分子式: C15H20N2O4S
• 平均质量: 324.3953
• 单一同位素质量: 324.11437813
• SMILES: S(=O)(=O)(NC1CCOC1)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1CCOC1)NC1CCC1
• InChI: InChI=1S/C15H20N2O4S/c18-15(16-12-4-2-5-12)11-3-1-6-14(9-11)22(19,20)17-13-7-8-21-10-13/h1,3,6,9,12-13,17H,2,4-5,7-8,10H2,(H,16,18)
• InChIKey: OZSVFCWRTFOSPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-3-[(oxolan-3-yl)sulfamoyl]benzamide
• IUPAC传统名: N-cyclobutyl-3-[(oxolan-3-yl)sulfamoyl]benzamide
• 别名: N-cyclobutyl-3-[(tetrahydrofuran-3-ylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.866146
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.68861187
• LogD (pH = 7.4): 0.6873157
• Log P: 0.68862855
• 摩尔折射率: 82.51 cm^3
• 极化性: 32.464626 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.18
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 4