N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-methoxyethyl)sulfamoyl]benzamide

• ChemBase编号: 581123
• 分子式: C16H20N4O5S
• 平均质量: 380.4188
• 单一同位素质量: 380.11544076
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2nc(on2)C2CC2)ccc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cccc(c1)C(=O)NCc1noc(n1)C1CC1
• InChI: InChI=1S/C16H20N4O5S/c1-24-8-7-18-26(22,23)13-4-2-3-12(9-13)15(21)17-10-14-19-16(25-20-14)11-5-6-11/h2-4,9,11,18H,5-8,10H2,1H3,(H,17,21)
• InChIKey: WTEYOMYPVJOPJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-methoxyethyl)sulfamoyl]benzamide
• IUPAC传统名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-methoxyethyl)sulfamoyl]benzamide
• 别名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-{[(2-methoxyethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.876385
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.71320224
• LogD (pH = 7.4): 0.71189624
• Log P: 0.71321905
• 摩尔折射率: 94.7105 cm^3
• 极化性: 36.081867 Å^3
• 极化表面积: 123.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.31
• LOG S: -3.02
• 极化表面积: 123.42 Å^2
• 可自由旋转的化学键: 8