N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-4-sulfamoylbenzamide

• ChemBase编号: 513014
• 分子式: C14H20N2O5S
• 平均质量: 328.384
• 单一同位素质量: 328.10929275
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCC2(CO)CCOCC2)cc1)N
• Canonical SMILES: OCC1(CCOCC1)CNC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C14H20N2O5S/c15-22(19,20)12-3-1-11(2-4-12)13(18)16-9-14(10-17)5-7-21-8-6-14/h1-4,17H,5-10H2,(H,16,18)(H2,15,19,20)
• InChIKey: XAFLRXJXLZBYTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-4-sulfamoylbenzamide
• IUPAC传统名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-4-sulfamoylbenzamide
• 别名: 4-(aminosulfonyl)-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.95089
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8274043
• LogD (pH = 7.4): -0.828471
• Log P: -0.8273905
• 摩尔折射率: 81.6573 cm^3
• 极化性: 32.01666 Å^3
• 极化表面积: 118.72 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: 5
• 质子供体: 3
• Log P: -0.91
• LOG S: -2.13
• 极化表面积: 118.72 Å^2
• 可自由旋转的化学键: 5