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

• ChemBase编号: 539115
• 分子式: C16H15F2N3OS
• 平均质量: 335.3716064
• 单一同位素质量: 335.09038956
• SMILES: c1(nc(c(o1)C)CN(Cc1nccs1)C)c1c(ccc(c1)F)F
• Canonical SMILES: CN(Cc1nc(oc1C)c1cc(F)ccc1F)Cc1nccs1
• InChI: InChI=1S/C16H15F2N3OS/c1-10-14(8-21(2)9-15-19-5-6-23-15)20-16(22-10)12-7-11(17)3-4-13(12)18/h3-7H,8-9H2,1-2H3
• InChIKey: LJNLUXVUENIDFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5273135
• LogD (pH = 7.4): 2.8966815
• Log P: 2.9041736
• 摩尔折射率: 94.62 cm^3
• 极化性: 32.175056 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.26
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5