[(1-ethyl-1H-pyrazol-4-yl)methyl]({[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine

• ChemBase编号: 477111
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1(nc(c(o1)C)CN(Cc1cn(nc1)CC)C)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1oc(c(n1)CN(Cc1cnn(c1)CC)C)C)F
• InChI: InChI=1S/C19H23FN4O2/c1-5-24-11-14(9-21-24)10-23(3)12-18-13(2)26-19(22-18)16-8-15(25-4)6-7-17(16)20/h6-9,11H,5,10,12H2,1-4H3
• InChIKey: KSWONTCUUDPMIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-pyrazol-4-yl)methyl]({[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: [(1-ethylpyrazol-4-yl)methyl]({[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: 1-(1-ethyl-1H-pyrazol-4-yl)-N-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5109195
• LogD (pH = 7.4): 2.5905185
• Log P: 2.6565092
• 摩尔折射率: 119.9834 cm^3
• 极化性: 37.58921 Å^3
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.2
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 7