3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-fluoro-5-methanesulfonamidophenyl)urea

• ChemBase编号: 724336
• 分子式: C15H18FN5O4S
• 平均质量: 383.3979232
• 单一同位素质量: 383.1063533
• SMILES: n1c(onc1CNC(=O)Nc1cc(NS(=O)(=O)C)ccc1F)C1CCC1
• Canonical SMILES: O=C(Nc1cc(ccc1F)NS(=O)(=O)C)NCc1noc(n1)C1CCC1
• InChI: InChI=1S/C15H18FN5O4S/c1-26(23,24)21-10-5-6-11(16)12(7-10)18-15(22)17-8-13-19-14(25-20-13)9-3-2-4-9/h5-7,9,21H,2-4,8H2,1H3,(H2,17,18,22)
• InChIKey: LDGGVBXMRHFUBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-fluoro-5-methanesulfonamidophenyl)urea
• IUPAC传统名: 3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-fluoro-5-methanesulfonamidophenyl)urea
• 别名: N-{3-[({[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]amino}carbonyl)amino]-4-fluorophenyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.682894
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3394128
• LogD (pH = 7.4): 1.3373733
• Log P: 1.3394389
• 摩尔折射率: 92.5743 cm^3
• 极化性: 34.68512 Å^3
• 极化表面积: 126.22 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: 3
• Log P: 1.05
• LOG S: -2.89
• 极化表面积: 126.22 Å^2
• 可自由旋转的化学键: 5