N-(1-methoxypropan-2-yl)-3-[(oxan-4-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 668156
• 分子式: C17H26N2O5S
• 平均质量: 370.46374
• 单一同位素质量: 370.15624294
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(COC)C)ccc1)NCC1CCOCC1
• Canonical SMILES: COCC(NC(=O)c1cccc(c1)S(=O)(=O)NCC1CCOCC1)C
• InChI: InChI=1S/C17H26N2O5S/c1-13(12-23-2)19-17(20)15-4-3-5-16(10-15)25(21,22)18-11-14-6-8-24-9-7-14/h3-5,10,13-14,18H,6-9,11-12H2,1-2H3,(H,19,20)
• InChIKey: BUENQXWRNAAKJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxypropan-2-yl)-3-[(oxan-4-ylmethyl)sulfamoyl]benzamide
• IUPAC传统名: N-(1-methoxypropan-2-yl)-3-[(oxan-4-ylmethyl)sulfamoyl]benzamide
• 别名: N-(2-methoxy-1-methylethyl)-3-{[(tetrahydro-2H-pyran-4-ylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.88297
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6686393
• LogD (pH = 7.4): 0.66739225
• Log P: 0.6686554
• 摩尔折射率: 95.8435 cm^3
• 极化性: 37.5707 Å^3
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.59
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 7