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

• ChemBase编号: 580743
• 分子式: C18H16FN3O3
• 平均质量: 341.3363432
• 单一同位素质量: 341.11756961
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)N(Cc1ncccc1)C
• Canonical SMILES: Fc1ccc(cc1)OCc1occ(n1)C(=O)N(Cc1ccccn1)C
• InChI: InChI=1S/C18H16FN3O3/c1-22(10-14-4-2-3-9-20-14)18(23)16-11-25-17(21-16)12-24-15-7-5-13(19)6-8-15/h2-9,11H,10,12H2,1H3
• InChIKey: YRDCVAZFYYSWHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.952237
• LogD (pH = 7.4): 1.9696952
• Log P: 1.9699228
• 摩尔折射率: 87.8199 cm^3
• 极化性: 33.36399 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 1.34
• LOG S: -3.02
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6