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

• ChemBase编号: 317989
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: S(=O)(=O)(NCc1nc(on1)CC)c1cc(C(=O)NC2CCNC2)ccc1
• Canonical SMILES: CCc1onc(n1)CNS(=O)(=O)c1cccc(c1)C(=O)NC1CNCC1
• InChI: InChI=1S/C16H21N5O4S/c1-2-15-20-14(21-25-15)10-18-26(23,24)13-5-3-4-11(8-13)16(22)19-12-6-7-17-9-12/h3-5,8,12,17-18H,2,6-7,9-10H2,1H3,(H,19,22)
• InChIKey: OZVWOSCAKJAESY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.751571
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.0356553
• LogD (pH = 7.4): -2.4892933
• Log P: -0.5032798
• 摩尔折射率: 96.1857 cm^3
• 极化性: 36.86617 Å^3
• 极化表面积: 126.22 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: 3
• Log P: 0.05
• LOG S: -3.32
• 极化表面积: 126.22 Å^2
• 可自由旋转的化学键: 6