2-(3-fluorophenoxymethyl)-N-methyl-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 365556
• 分子式: C17H19FN2O4
• 平均质量: 334.3421632
• 单一同位素质量: 334.13288532
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N(CC1OCCC1)C
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N(CC1CCCO1)C
• InChI: InChI=1S/C17H19FN2O4/c1-20(9-14-6-3-7-22-14)17(21)15-10-24-16(19-15)11-23-13-5-2-4-12(18)8-13/h2,4-5,8,10,14H,3,6-7,9,11H2,1H3
• InChIKey: JKWMXOBPQXGTHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8002392
• LogD (pH = 7.4): 1.8002392
• Log P: 1.8002392
• 摩尔折射率: 84.1411 cm^3
• 极化性: 32.05372 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: -0.26
• LOG S: -2.73
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6