2-(3-fluorophenoxymethyl)-N-[1-(2-methylphenyl)cyclopropyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 653478
• 分子式: C21H19FN2O3
• 平均质量: 366.3855632
• 单一同位素质量: 366.1379707
• SMILES: C1(NC(=O)c2nc(oc2)COc2cc(F)ccc2)(CC1)c1c(C)cccc1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)NC1(CC1)c1ccccc1C
• InChI: InChI=1S/C21H19FN2O3/c1-14-5-2-3-8-17(14)21(9-10-21)24-20(25)18-12-27-19(23-18)13-26-16-7-4-6-15(22)11-16/h2-8,11-12H,9-10,13H2,1H3,(H,24,25)
• InChIKey: GTDINQAYULZFTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxymethyl)-N-[1-(2-methylphenyl)cyclopropyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-fluorophenoxymethyl)-N-[1-(2-methylphenyl)cyclopropyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-fluorophenoxy)methyl]-N-[1-(2-methylphenyl)cyclopropyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.443805
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7852018
• LogD (pH = 7.4): 3.7851985
• Log P: 3.7852018
• 摩尔折射率: 97.7443 cm^3
• 极化性: 37.099392 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.1
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6