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

• ChemBase编号: 459491
• 分子式: C16H19F3N2O2
• 平均质量: 328.3294696
• 单一同位素质量: 328.13986252
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN(CCCO)C
• Canonical SMILES: OCCCN(Cc1nc(oc1C)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C16H19F3N2O2/c1-11-14(10-21(2)7-4-8-22)20-15(23-11)12-5-3-6-13(9-12)16(17,18)19/h3,5-6,9,22H,4,7-8,10H2,1-2H3
• InChIKey: IBHDESMYVJTIDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.933372
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.37098092
• LogD (pH = 7.4): 2.0275772
• Log P: 2.4100437
• 摩尔折射率: 92.1706 cm^3
• 极化性: 30.75278 Å^3
• 极化表面积: 49.5 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: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.23
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6