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

• ChemBase编号: 545643
• 分子式: C16H15F3N4O2
• 平均质量: 352.3111096
• 单一同位素质量: 352.1147104
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN(Cc1nocc1)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1cccc(c1)C(F)(F)F)Cc1nocc1
• InChI: InChI=1S/C16H15F3N4O2/c1-23(9-13-5-6-24-21-13)10-15-20-14(22-25-15)8-11-3-2-4-12(7-11)16(17,18)19/h2-7H,8-10H2,1H3
• InChIKey: HOCLVJZVDDDQTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(1,2-oxazol-3-ylmethyl)[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: methyl(1,2-oxazol-3-ylmethyl)[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: (3-isoxazolylmethyl)methyl({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3575025
• LogD (pH = 7.4): 3.435512
• Log P: 3.4366028
• 摩尔折射率: 85.3962 cm^3
• 极化性: 30.648588 Å^3
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.79
• LOG S: -2.65
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 6