3-[(2-fluorophenyl)formamido]-N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

• ChemBase编号: 682457
• 分子式: C18H23FN4O3
• 平均质量: 362.3986232
• 单一同位素质量: 362.17541884
• SMILES: n1c(onc1CC(C)C)CN(C(=O)CCNC(=O)c1c(F)cccc1)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)CCNC(=O)c1ccccc1F)C)C
• InChI: InChI=1S/C18H23FN4O3/c1-12(2)10-15-21-16(26-22-15)11-23(3)17(24)8-9-20-18(25)13-6-4-5-7-14(13)19/h4-7,12H,8-11H2,1-3H3,(H,20,25)
• InChIKey: BVQNUVUIRLZUBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• 别名: 2-fluoro-N-{3-[[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino]-3-oxopropyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.259924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1294541
• LogD (pH = 7.4): 2.1294537
• Log P: 2.1294541
• 摩尔折射率: 95.6057 cm^3
• 极化性: 35.338745 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.03
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 8