{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)(2-methylpropyl)amine

• ChemBase编号: 655587
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN(CC(C)C)C
• Canonical SMILES: CC(CN(Cc1cn(nc1c1ccc2c(c1)OCCO2)C)C)C
• InChI: InChI=1S/C18H25N3O2/c1-13(2)10-20(3)11-15-12-21(4)19-18(15)14-5-6-16-17(9-14)23-8-7-22-16/h5-6,9,12-13H,7-8,10-11H2,1-4H3
• InChIKey: WKQWYMFGWOSDCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)(2-methylpropyl)amine
• IUPAC传统名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}(methyl)(2-methylpropyl)amine
• 别名: N-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-N,2-dimethyl-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2683596
• LogD (pH = 7.4): 0.96296984
• Log P: 3.133014
• 摩尔折射率: 102.9699 cm^3
• 极化性: 36.738087 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: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -2.76
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5