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

• ChemBase编号: 357970
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1nc(oc1C)c1oc(cc1)C)C(C)C
• Canonical SMILES: Cc1ccc(o1)c1nc(c(o1)C)CN(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H28N4O2/c1-12(2)24(10-17-14(4)22-23(7)15(17)5)11-18-16(6)26-20(21-18)19-9-8-13(3)25-19/h8-9,12H,10-11H2,1-7H3
• InChIKey: LOJSURQQIVTLNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: isopropyl({[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl})[(trimethylpyrazol-4-yl)methyl]amine
• 别名: N-{[5-methyl-2-(5-methyl-2-furyl)-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): 0.896087
• LogD (pH = 7.4): 2.4321964
• Log P: 2.678793
• 摩尔折射率: 125.0044 cm^3
• 极化性: 39.407425 Å^3
• 极化表面积: 60.23 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: 6
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.73
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 5