N-cyclobutyl-4-[(furan-3-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 654337
• 分子式: C16H18N2O4S
• 平均质量: 334.39012
• 单一同位素质量: 334.09872807
• SMILES: S(=O)(=O)(NCc1cocc1)c1ccc(C(=O)NC2CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCc1cocc1)NC1CCC1
• InChI: InChI=1S/C16H18N2O4S/c19-16(18-14-2-1-3-14)13-4-6-15(7-5-13)23(20,21)17-10-12-8-9-22-11-12/h4-9,11,14,17H,1-3,10H2,(H,18,19)
• InChIKey: NEUDDQNHJPLWKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-4-[(furan-3-ylmethyl)sulfamoyl]benzamide
• IUPAC传统名: N-cyclobutyl-4-[(furan-3-ylmethyl)sulfamoyl]benzamide
• 别名: N-cyclobutyl-4-{[(3-furylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.883399
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6521049
• LogD (pH = 7.4): 1.650859
• Log P: 1.6521208
• 摩尔折射率: 86.0259 cm^3
• 极化性: 33.424103 Å^3
• 极化表面积: 88.41 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: 1.93
• LOG S: -3.29
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 5