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

• ChemBase编号: 700343
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: S(=O)(=O)(NCc1nc(on1)C(C)C)c1cc(C(=O)N(CCC)C)ccc1
• Canonical SMILES: CCCN(C(=O)c1cccc(c1)S(=O)(=O)NCc1noc(n1)C(C)C)C
• InChI: InChI=1S/C17H24N4O4S/c1-5-9-21(4)17(22)13-7-6-8-14(10-13)26(23,24)18-11-15-19-16(12(2)3)25-20-15/h6-8,10,12,18H,5,9,11H2,1-4H3
• InChIKey: VKTWLQPCFBKDBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.857063
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3812816
• LogD (pH = 7.4): 2.3799162
• Log P: 2.381299
• 摩尔折射率: 99.6385 cm^3
• 极化性: 37.875446 Å^3
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.02
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 7