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

• ChemBase编号: 620970
• 分子式: C20H25F3N2O2
• 平均质量: 382.4199096
• 单一同位素质量: 382.18681271
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN(CC1OCCC1)CCC
• Canonical SMILES: CCCN(Cc1nc(oc1C)c1cccc(c1)C(F)(F)F)CC1CCCO1
• InChI: InChI=1S/C20H25F3N2O2/c1-3-9-25(12-17-8-5-10-26-17)13-18-14(2)27-19(24-18)15-6-4-7-16(11-15)20(21,22)23/h4,6-7,11,17H,3,5,8-10,12-13H2,1-2H3
• InChIKey: LKBPHJZYTPCTPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)(oxolan-2-ylmethyl)propylamine
• IUPAC传统名: ({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)(oxolan-2-ylmethyl)propylamine
• 别名: ({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)propyl(tetrahydro-2-furanylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9766377
• LogD (pH = 7.4): 3.7250826
• Log P: 4.338105
• 摩尔折射率: 108.5402 cm^3
• 极化性: 37.40899 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 4.62
• LOG S: -4.61
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5