{[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 343792
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1nc(oc1C)c1cc(F)ccc1)C(C)C
• Canonical SMILES: Fc1cccc(c1)c1nc(c(o1)C)CN(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H27FN4O/c1-13(2)26(11-19-14(3)24-25(6)15(19)4)12-20-16(5)27-21(23-20)17-8-7-9-18(22)10-17/h7-10,13H,11-12H2,1-6H3
• InChIKey: HLZGZQTZULSVLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(isopropyl)[(trimethylpyrazol-4-yl)methyl]amine
• 别名: N-{[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-2-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7350963
• LogD (pH = 7.4): 3.2948024
• Log P: 3.561687
• 摩尔折射率: 127.6802 cm^3
• 极化性: 40.414608 Å^3
• 极化表面积: 47.09 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: 3.29
• LOG S: -4.28
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5