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

• ChemBase编号: 399156
• 分子式: C16H18N4O4S
• 平均质量: 362.40352
• 单一同位素质量: 362.10487608
• SMILES: S(=O)(=O)(NCc1nc(on1)C1CC1)c1ccc(C(=O)NC2CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCc1noc(n1)C1CC1)NC1CC1
• InChI: InChI=1S/C16H18N4O4S/c21-15(18-12-5-6-12)10-3-7-13(8-4-10)25(22,23)17-9-14-19-16(24-20-14)11-1-2-11/h3-4,7-8,11-12,17H,1-2,5-6,9H2,(H,18,21)
• InChIKey: LIRFGHCOJZQQBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.873247
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2680519
• LogD (pH = 7.4): 1.2667364
• Log P: 1.2680688
• 摩尔折射率: 90.8782 cm^3
• 极化性: 34.62862 Å^3
• 极化表面积: 114.19 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: 6
• 质子供体: 2
• Log P: 0.1
• LOG S: -3.24
• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 6