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

• ChemBase编号: 407848
• 分子式: C18H16FN3O3
• 平均质量: 341.3363432
• 单一同位素质量: 341.11756961
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N(Cc1cnccc1)C
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C18H16FN3O3/c1-22(10-13-4-3-7-20-9-13)18(23)16-11-25-17(21-16)12-24-15-6-2-5-14(19)8-15/h2-9,11H,10,12H2,1H3
• InChIKey: BOYUWDUZWWLBRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxymethyl)-N-methyl-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-fluorophenoxymethyl)-N-methyl-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-fluorophenoxy)methyl]-N-methyl-N-(3-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): 1.8161769
• LogD (pH = 7.4): 1.8874413
• Log P: 1.8884509
• 摩尔折射率: 88.3421 cm^3
• 极化性: 33.363354 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: -3.29
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6