2-fluoro-N-methyl-5-[({2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}carbamoyl)amino]benzamide

• ChemBase编号: 708841
• 分子式: C17H20FN5O4
• 平均质量: 377.3702032
• 单一同位素质量: 377.14993237
• SMILES: n1c(onc1CCNC(=O)Nc1cc(C(=O)NC)c(cc1)F)C1OCCC1
• Canonical SMILES: CNC(=O)c1cc(ccc1F)NC(=O)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C17H20FN5O4/c1-19-15(24)11-9-10(4-5-12(11)18)21-17(25)20-7-6-14-22-16(27-23-14)13-3-2-8-26-13/h4-5,9,13H,2-3,6-8H2,1H3,(H,19,24)(H2,20,21,25)
• InChIKey: LBJWJZGLUXLSSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-methyl-5-[({2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}carbamoyl)amino]benzamide
• IUPAC传统名: 2-fluoro-N-methyl-5-[({2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}carbamoyl)amino]benzamide
• 别名: 2-fluoro-N-methyl-5-{[({2-[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}amino)carbonyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 12.754156
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1642966
• LogD (pH = 7.4): 1.164295
• Log P: 1.1642967
• 摩尔折射率: 96.3051 cm^3
• 极化性: 34.783455 Å^3
• 极化表面积: 118.38 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: -0.33
• LOG S: -2.98
• 极化表面积: 118.38 Å^2
• 可自由旋转的化学键: 6