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

• ChemBase编号: 710822
• 分子式: C15H19F2N3O
• 平均质量: 295.3276664
• 单一同位素质量: 295.14961868
• SMILES: n1c(oc(c1CN(CCNC)C)C)c1cc(cc(c1)F)F
• Canonical SMILES: CNCCN(Cc1nc(oc1C)c1cc(F)cc(c1)F)C
• InChI: InChI=1S/C15H19F2N3O/c1-10-14(9-20(3)5-4-18-2)19-15(21-10)11-6-12(16)8-13(17)7-11/h6-8,18H,4-5,9H2,1-3H3
• InChIKey: AEQFROISVIQNFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[2-(methylamino)ethyl]amine
• IUPAC传统名: {[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[2-(methylamino)ethyl]amine
• 别名: N-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N'-dimethylethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2214535
• LogD (pH = 7.4): -0.37657934
• Log P: 2.0833378
• 摩尔折射率: 88.1964 cm^3
• 极化性: 29.94834 Å^3
• 极化表面积: 41.3 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: 1
• Log P: 2.71
• LOG S: -2.66
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 6