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

• ChemBase编号: 325223
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: n1c(c(oc1c1ccc(cc1)F)C)CN(Cc1cn(nc1)C)C(C)C
• Canonical SMILES: Fc1ccc(cc1)c1oc(c(n1)CN(C(C)C)Cc1cnn(c1)C)C
• InChI: InChI=1S/C19H23FN4O/c1-13(2)24(11-15-9-21-23(4)10-15)12-18-14(3)25-19(22-18)16-5-7-17(20)8-6-16/h5-10,13H,11-12H2,1-4H3
• InChIKey: YRMASLVDZHTYJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(1-methyl-1H-pyrazol-4-yl)methyl](propan-2-yl)amine
• IUPAC传统名: {[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(isopropyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-[(1-methyl-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): 1.5590296
• LogD (pH = 7.4): 3.0301828
• Log P: 3.2307556
• 摩尔折射率: 117.939 cm^3
• 极化性: 36.889378 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: 2.85
• LOG S: -4.02
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5