2-[methyl({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amino]-1-phenylethan-1-ol

• ChemBase编号: 652253
• 分子式: C19H18F3N3O2
• 平均质量: 377.3603296
• 单一同位素质量: 377.13511149
• SMILES: n1c(noc1CN(CC(c1ccccc1)O)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: OC(c1ccccc1)CN(Cc1onc(n1)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C19H18F3N3O2/c1-25(11-16(26)13-5-3-2-4-6-13)12-17-23-18(24-27-17)14-7-9-15(10-8-14)19(20,21)22/h2-10,16,26H,11-12H2,1H3
• InChIKey: IYKOLXVFMWJNRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amino]-1-phenylethan-1-ol
• IUPAC传统名: 2-[methyl({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amino]-1-phenylethanol
• 别名: 2-[methyl({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amino]-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.111322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5065918
• LogD (pH = 7.4): 4.0038557
• Log P: 4.220273
• 摩尔折射率: 106.5037 cm^3
• 极化性: 35.837746 Å^3
• 极化表面积: 62.39 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: 5
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.17
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6