[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]({[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 567108
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN(C(c1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: CN(C(c1ccc2c(c1)OCCO2)C)Cc1cn(nc1c1ccccc1F)C
• InChI: InChI=1S/C22H24FN3O2/c1-15(16-8-9-20-21(12-16)28-11-10-27-20)25(2)13-17-14-26(3)24-22(17)18-6-4-5-7-19(18)23/h4-9,12,14-15H,10-11,13H2,1-3H3
• InChIKey: GSQVNTFDHPDPBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]({[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]({[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl})methylamine
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2662183
• LogD (pH = 7.4): 3.0105042
• Log P: 4.172461
• 摩尔折射率: 118.4735 cm^3
• 极化性: 42.28837 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.08
• LOG S: -3.94
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5