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

• ChemBase编号: 861304
• 分子式: C16H20N4O5S
• 平均质量: 380.4188
• 单一同位素质量: 380.11544076
• SMILES: S(=O)(=O)(N(Cc1nc(on1)C)C)c1ccc(C(=O)NC2CCOC2)cc1
• Canonical SMILES: Cc1onc(n1)CN(S(=O)(=O)c1ccc(cc1)C(=O)NC1COCC1)C
• InChI: InChI=1S/C16H20N4O5S/c1-11-17-15(19-25-11)9-20(2)26(22,23)14-5-3-12(4-6-14)16(21)18-13-7-8-24-10-13/h3-6,13H,7-10H2,1-2H3,(H,18,21)
• InChIKey: MRWZJTWULRYRDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.054342
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.19384886
• LogD (pH = 7.4): 0.1938489
• Log P: 0.19384898
• 摩尔折射率: 94.7746 cm^3
• 极化性: 36.082664 Å^3
• 极化表面积: 114.63 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: 7
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.49
• 极化表面积: 114.63 Å^2
• 可自由旋转的化学键: 5