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

• ChemBase编号: 585181
• 分子式: C14H18FN5O4S
• 平均质量: 371.3872232
• 单一同位素质量: 371.1063533
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCCc2nc(on2)CC)c(cc1)F)C
• Canonical SMILES: CCc1onc(n1)CCNC(=O)Nc1cc(ccc1F)NS(=O)(=O)C
• InChI: InChI=1S/C14H18FN5O4S/c1-3-13-18-12(19-24-13)6-7-16-14(21)17-11-8-9(4-5-10(11)15)20-25(2,22)23/h4-5,8,20H,3,6-7H2,1-2H3,(H2,16,17,21)
• InChIKey: JGNNWIUQVLMOEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.683483
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0437268
• LogD (pH = 7.4): 1.0416901
• Log P: 1.0437528
• 摩尔折射率: 89.9004 cm^3
• 极化性: 33.57132 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: 6
• 质子供体: 3
• Log P: 0.82
• LOG S: -2.61
• 极化表面积: 126.22 Å^2
• 可自由旋转的化学键: 6