N-cyclobutyl-3-[methyl(oxolan-3-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 641527
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S(=O)(=O)(N(CC1COCC1)C)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(CC1CCOC1)C)NC1CCC1
• InChI: InChI=1S/C17H24N2O4S/c1-19(11-13-8-9-23-12-13)24(21,22)16-7-2-4-14(10-16)17(20)18-15-5-3-6-15/h2,4,7,10,13,15H,3,5-6,8-9,11-12H2,1H3,(H,18,20)
• InChIKey: QSRDKIWFFDNMIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-3-[methyl(oxolan-3-ylmethyl)sulfamoyl]benzamide
• IUPAC传统名: N-cyclobutyl-3-[methyl(oxolan-3-ylmethyl)sulfamoyl]benzamide
• 别名: N-cyclobutyl-3-{[methyl(tetrahydrofuran-3-ylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.114106
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.029853
• LogD (pH = 7.4): 1.0298531
• Log P: 1.0298532
• 摩尔折射率: 92.3903 cm^3
• 极化性: 36.127552 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 1.45
• LOG S: -3.01
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5