2-(2-fluorophenoxymethyl)-N-[2-(1-hydroxycyclopentyl)ethyl]-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 493157
• 分子式: C19H23FN2O4
• 平均质量: 362.3953232
• 单一同位素质量: 362.16418545
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)N(CCC1(O)CCCC1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1ccccc1F)CCC1(O)CCCC1
• InChI: InChI=1S/C19H23FN2O4/c1-22(11-10-19(24)8-4-5-9-19)18(23)15-12-26-17(21-15)13-25-16-7-3-2-6-14(16)20/h2-3,6-7,12,24H,4-5,8-11,13H2,1H3
• InChIKey: YLJYKQJZONZZDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.740857
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0299785
• LogD (pH = 7.4): 2.0299785
• Log P: 2.0299785
• 摩尔折射率: 93.3469 cm^3
• 极化性: 35.63681 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.27
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7