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

• ChemBase编号: 558922
• 分子式: C19H24F3N3O
• 平均质量: 367.4085696
• 单一同位素质量: 367.18714706
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H24F3N3O/c1-3-7-24-8-10-25(11-9-24)13-17-14(2)26-18(23-17)15-5-4-6-16(12-15)19(20,21)22/h4-6,12H,3,7-11,13H2,1-2H3
• InChIKey: VFZIWURUNWKJAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0273024
• LogD (pH = 7.4): 2.7976775
• Log P: 3.766636
• 摩尔折射率: 106.3356 cm^3
• 极化性: 36.373558 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.64
• LOG S: -3.98
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5