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

• ChemBase编号: 716647
• 分子式: C17H16F3N3O2
• 平均质量: 351.3230496
• 单一同位素质量: 351.11946143
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN(Cc1oncc1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccc(c1)C(F)(F)F)Cc1ccno1
• InChI: InChI=1S/C17H16F3N3O2/c1-11-15(10-23(2)9-14-6-7-21-25-14)22-16(24-11)12-4-3-5-13(8-12)17(18,19)20/h3-8H,9-10H2,1-2H3
• InChIKey: HIWAZZYFATUVSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1437712
• LogD (pH = 7.4): 3.0122316
• Log P: 3.0492055
• 摩尔折射率: 96.945 cm^3
• 极化性: 32.071262 Å^3
• 极化表面积: 55.3 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: 5
• 质子供体: 0
• Log P: 3.37
• LOG S: -3.63
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5