ethyl({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)[2-(1H-pyrazol-1-yl)ethyl]amine

• ChemBase编号: 482855
• 分子式: C19H21F3N4O
• 平均质量: 378.3914496
• 单一同位素质量: 378.16674597
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN(CCn1nccc1)CC
• Canonical SMILES: CCN(Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F)CCn1cccn1
• InChI: InChI=1S/C19H21F3N4O/c1-3-25(11-12-26-10-4-9-23-26)13-17-14(2)27-18(24-17)15-5-7-16(8-6-15)19(20,21)22/h4-10H,3,11-13H2,1-2H3
• InChIKey: PDGFYJBJCIEZFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)[2-(1H-pyrazol-1-yl)ethyl]amine
• IUPAC传统名: ethyl({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)[2-(pyrazol-1-yl)ethyl]amine
• 别名: N-ethyl-N-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-2-(1H-pyrazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.687264
• LogD (pH = 7.4): 3.30194
• Log P: 3.6265748
• 摩尔折射率: 118.7539 cm^3
• 极化性: 36.413185 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.82
• LOG S: -4.61
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6