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

• ChemBase编号: 670598
• 分子式: C19H18FN3O3
• 平均质量: 355.3629232
• 单一同位素质量: 355.13321967
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)N(Cc1ncccc1)CC
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1ccc(cc1)F)Cc1ccccn1
• InChI: InChI=1S/C19H18FN3O3/c1-2-23(11-15-5-3-4-10-21-15)19(24)17-12-26-18(22-17)13-25-16-8-6-14(20)7-9-16/h3-10,12H,2,11,13H2,1H3
• InChIKey: UCQXBNYHKBDLSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(4-fluorophenoxymethyl)-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-ethyl-2-(4-fluorophenoxymethyl)-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: N-ethyl-2-[(4-fluorophenoxy)methyl]-N-(pyridin-2-ylmethyl)-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): 2.3090575
• LogD (pH = 7.4): 2.3265033
• Log P: 2.3267307
• 摩尔折射率: 92.5685 cm^3
• 极化性: 35.1937 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 0.58
• LOG S: -0.99
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7