2-(2-fluorophenoxymethyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 435077
• 分子式: C17H16FN3O3S
• 平均质量: 361.3906432
• 单一同位素质量: 361.08964061
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)NCCc1c(ncs1)C
• Canonical SMILES: O=C(c1coc(n1)COc1ccccc1F)NCCc1scnc1C
• InChI: InChI=1S/C17H16FN3O3S/c1-11-15(25-10-20-11)6-7-19-17(22)13-8-24-16(21-13)9-23-14-5-3-2-4-12(14)18/h2-5,8,10H,6-7,9H2,1H3,(H,19,22)
• InChIKey: QOFVXYKXJWMRMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenoxymethyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-fluorophenoxymethyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-fluorophenoxy)methyl]-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.213257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0933828
• LogD (pH = 7.4): 2.093701
• Log P: 2.093711
• 摩尔折射率: 90.0517 cm^3
• 极化性: 33.882595 Å^3
• 极化表面积: 77.25 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: 2.29
• LOG S: -4.92
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7