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

• ChemBase编号: 522363
• 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)C)ccc1)NCC1COCC1
• Canonical SMILES: Cc1onc(n1)CNC(=O)c1cccc(c1)S(=O)(=O)NCC1COCC1
• InChI: InChI=1S/C16H20N4O5S/c1-11-19-15(20-25-11)9-17-16(21)13-3-2-4-14(7-13)26(22,23)18-8-12-5-6-24-10-12/h2-4,7,12,18H,5-6,8-10H2,1H3,(H,17,21)
• InChIKey: VTEJCKWPHCJTHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.882478
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.08466388
• LogD (pH = 7.4): 0.083376
• Log P: 0.08468041
• 摩尔折射率: 94.8615 cm^3
• 极化性: 36.082443 Å^3
• 极化表面积: 123.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.29
• LOG S: -3.04
• 极化表面积: 123.42 Å^2
• 可自由旋转的化学键: 6