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

• ChemBase编号: 727568
• 分子式: C15H18N4O4S
• 平均质量: 350.39282
• 单一同位素质量: 350.10487608
• SMILES: S(=O)(=O)(N(Cc1nc(on1)C)C)c1ccc(C(=O)NC2CC2)cc1
• Canonical SMILES: Cc1onc(n1)CN(S(=O)(=O)c1ccc(cc1)C(=O)NC1CC1)C
• InChI: InChI=1S/C15H18N4O4S/c1-10-16-14(18-23-10)9-19(2)24(21,22)13-7-3-11(4-8-13)15(20)17-12-5-6-12/h3-4,7-8,12H,5-6,9H2,1-2H3,(H,17,20)
• InChIKey: ZEQOGSSUZMLNTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.087401
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7884584
• LogD (pH = 7.4): 0.7884584
• Log P: 0.7884585
• 摩尔折射率: 88.3757 cm^3
• 极化性: 33.512848 Å^3
• 极化表面积: 105.4 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: 6
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.46
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 5