2-(4-fluorophenoxymethyl)-N-[2-(3-methylthiophen-2-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 635680
• 分子式: C18H17FN2O3S
• 平均质量: 360.4025832
• 单一同位素质量: 360.09439163
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)NCCc1c(ccs1)C
• Canonical SMILES: Fc1ccc(cc1)OCc1occ(n1)C(=O)NCCc1sccc1C
• InChI: InChI=1S/C18H17FN2O3S/c1-12-7-9-25-16(12)6-8-20-18(22)15-10-24-17(21-15)11-23-14-4-2-13(19)3-5-14/h2-5,7,9-10H,6,8,11H2,1H3,(H,20,22)
• InChIKey: ISOFRKMHDGAKRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.213273
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5974112
• LogD (pH = 7.4): 3.5974052
• Log P: 3.5974112
• 摩尔折射率: 92.3988 cm^3
• 极化性: 34.70549 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.83
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7