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

• ChemBase编号: 698128
• 分子式: C15H17FN2O4
• 平均质量: 308.3048832
• 单一同位素质量: 308.11723525
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N(CC(O)C)C
• Canonical SMILES: CC(CN(C(=O)c1coc(n1)COc1cccc(c1)F)C)O
• InChI: InChI=1S/C15H17FN2O4/c1-10(19)7-18(2)15(20)13-8-22-14(17-13)9-21-12-5-3-4-11(16)6-12/h3-6,8,10,19H,7,9H2,1-2H3
• InChIKey: ZCLUHTZAUWDDRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.268569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1081232
• LogD (pH = 7.4): 1.1081232
• Log P: 1.1081232
• 摩尔折射率: 76.5975 cm^3
• 极化性: 29.047115 Å^3
• 极化表面积: 75.8 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: 1
• Log P: -0.54
• LOG S: -2.3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 6