N-[2-(4-fluorophenyl)ethyl]-5-methyl-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 613451
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: c1(C(=O)N(Cc2cnccc2)CCc2ccc(F)cc2)ncoc1C
• Canonical SMILES: Fc1ccc(cc1)CCN(C(=O)c1ncoc1C)Cc1cccnc1
• InChI: InChI=1S/C19H18FN3O2/c1-14-18(22-13-25-14)19(24)23(12-16-3-2-9-21-11-16)10-8-15-4-6-17(20)7-5-15/h2-7,9,11,13H,8,10,12H2,1H3
• InChIKey: QQXJNHVSHWXLJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-5-methyl-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-5-methyl-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-5-methyl-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3889155
• LogD (pH = 7.4): 2.4601688
• Log P: 2.4611783
• 摩尔折射率: 92.4566 cm^3
• 极化性: 34.41144 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 1.36
• LOG S: -1.54
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6