N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 464799
• 分子式: C20H25FN2O2
• 平均质量: 344.4231032
• 单一同位素质量: 344.19000627
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCC1(c2c(F)cccc2)CCCC1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCC1(CCCC1)c1ccccc1F)C
• InChI: InChI=1S/C20H25FN2O2/c1-14(2)11-15-12-18(25-23-15)19(24)22-13-20(9-5-6-10-20)16-7-3-4-8-17(16)21/h3-4,7-8,12,14H,5-6,9-11,13H2,1-2H3,(H,22,24)
• InChIKey: JFNFBMRXRHEONB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-3-isobutyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.451666
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2198224
• LogD (pH = 7.4): 4.2197895
• Log P: 4.219824
• 摩尔折射率: 95.5741 cm^3
• 极化性: 36.026215 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 4.02
• LOG S: -5.14
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 6