methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})(3,3,3-trifluoro-2-methylpropyl)amine

• ChemBase编号: 448753
• 分子式: C14H16F3N3O
• 平均质量: 299.2915496
• 单一同位素质量: 299.12454681
• SMILES: n1c(cc(o1)CN(CC(C(F)(F)F)C)C)c1ccncc1
• Canonical SMILES: CC(C(F)(F)F)CN(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C14H16F3N3O/c1-10(14(15,16)17)8-20(2)9-12-7-13(19-21-12)11-3-5-18-6-4-11/h3-7,10H,8-9H2,1-2H3
• InChIKey: DCCQVMBTQDSWAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})(3,3,3-trifluoro-2-methylpropyl)amine
• IUPAC传统名: methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})(3,3,3-trifluoro-2-methylpropyl)amine
• 别名: 3,3,3-trifluoro-N,2-dimethyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}-1-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.49080208
• LogD (pH = 7.4): 2.159521
• Log P: 2.547254
• 摩尔折射率: 73.0526 cm^3
• 极化性: 28.133911 Å^3
• 极化表面积: 42.16 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: 1.59
• LOG S: -1.73
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6