(4-{[(benzylsulfamoyl)amino]methyl}oxan-4-yl)methanol

• ChemBase编号: 570146
• 分子式: C14H22N2O4S
• 平均质量: 314.40048
• 单一同位素质量: 314.13002819
• SMILES: S(=O)(=O)(NCC1(CO)CCOCC1)NCc1ccccc1
• Canonical SMILES: OCC1(CCOCC1)CNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C14H22N2O4S/c17-12-14(6-8-20-9-7-14)11-16-21(18,19)15-10-13-4-2-1-3-5-13/h1-5,15-17H,6-12H2
• InChIKey: PFHIAXHOWUJZHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[(benzylsulfamoyl)amino]methyl}oxan-4-yl)methanol
• IUPAC传统名: (4-{[(benzylsulfamoyl)amino]methyl}oxan-4-yl)methanol
• 别名: N-benzyl-N'-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}sulfamide

理论计算性质

JChem

• Acid pKa: 10.360922
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.30046743
• LogD (pH = 7.4): -0.30088288
• Log P: -0.30046213
• 摩尔折射率: 80.7139 cm^3
• 极化性: 32.51107 Å^3
• 极化表面积: 87.66 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: 3
• Log P: 0.25
• LOG S: -3.02
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5