{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine

• ChemBase编号: 630570
• 分子式: C16H16F2N4O2
• 平均质量: 334.3206464
• 单一同位素质量: 334.12413221
• SMILES: c1(nc(c(o1)C)CN(Cc1nonc1C)C)c1c(c(F)ccc1)F
• Canonical SMILES: CN(Cc1nonc1C)Cc1nc(oc1C)c1cccc(c1F)F
• InChI: InChI=1S/C16H16F2N4O2/c1-9-13(21-24-20-9)7-22(3)8-14-10(2)23-16(19-14)11-5-4-6-12(17)15(11)18/h4-6H,7-8H2,1-3H3
• InChIKey: WFWODVJJRBGSKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: {[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• 别名: 1-[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6950389
• LogD (pH = 7.4): 1.9690048
• Log P: 1.9739017
• 摩尔折射率: 94.5245 cm^3
• 极化性: 31.326052 Å^3
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.49
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5