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

• ChemBase编号: 374873
• 分子式: C21H18F3N5O2
• 平均质量: 429.3951296
• 单一同位素质量: 429.1412595
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN(Cc1nc(no1)c1cnccc1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C21H18F3N5O2/c1-13-17(26-20(30-13)14-5-7-16(8-6-14)21(22,23)24)11-29(2)12-18-27-19(28-31-18)15-4-3-9-25-10-15/h3-10H,11-12H2,1-2H3
• InChIKey: OPHGTOASYUKEEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5107863
• LogD (pH = 7.4): 3.9743028
• Log P: 3.9848595
• 摩尔折射率: 128.8228 cm^3
• 极化性: 40.529373 Å^3
• 极化表面积: 81.08 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: 7
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.34
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6