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

• ChemBase编号: 773967
• 分子式: C18H17F3N4O
• 平均质量: 362.3489896
• 单一同位素质量: 362.13544584
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN(Cc1ncncc1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccc(c1)C(F)(F)F)Cc1ccncn1
• InChI: InChI=1S/C18H17F3N4O/c1-12-16(10-25(2)9-15-6-7-22-11-23-15)24-17(26-12)13-4-3-5-14(8-13)18(19,20)21/h3-8,11H,9-10H2,1-2H3
• InChIKey: BHQUQMJOUYWHKQ-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)(pyrimidin-4-ylmethyl)amine
• IUPAC传统名: methyl({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)(pyrimidin-4-ylmethyl)amine
• 别名: N-methyl-1-{5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}-N-(pyrimidin-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.562632
• LogD (pH = 7.4): 2.915617
• Log P: 2.9226205
• 摩尔折射率: 101.7676 cm^3
• 极化性: 34.226025 Å^3
• 极化表面积: 55.05 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: 2.95
• LOG S: -3.35
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5