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

• ChemBase编号: 326191
• 分子式: C18H15ClFN3O3
• 平均质量: 375.7814032
• 单一同位素质量: 375.07859726
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)NCCc1ccncc1
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C18H15ClFN3O3/c19-14-9-13(20)1-2-16(14)25-11-17-23-15(10-26-17)18(24)22-8-5-12-3-6-21-7-4-12/h1-4,6-7,9-10H,5,8,11H2,(H,22,24)
• InChIKey: IXKVUKXUEAJWSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.213651
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4411857
• LogD (pH = 7.4): 2.5557387
• Log P: 2.5574808
• 摩尔折射率: 93.0052 cm^3
• 极化性: 35.320602 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: 2.74
• LOG S: -5.26
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7