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

• ChemBase编号: 323866
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CNCCCOc1cnccc1
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CNCCCOc1cccnc1
• InChI: InChI=1S/C21H24N4O3/c1-25-15-17(13-22-8-3-9-26-18-4-2-7-23-14-18)21(24-25)16-5-6-19-20(12-16)28-11-10-27-19/h2,4-7,12,14-15,22H,3,8-11,13H2,1H3
• InChIKey: VNIIGFFZIBUEQQ-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}[3-(pyridin-3-yloxy)propyl]amine
• IUPAC传统名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}[3-(pyridin-3-yloxy)propyl]amine
• 别名: N-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-(3-pyridinyloxy)-1-propanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2297457
• LogD (pH = 7.4): 0.030953158
• Log P: 1.9919999
• 摩尔折射率: 117.1917 cm^3
• 极化性: 42.414368 Å^3
• 极化表面积: 70.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.83
• 极化表面积: 70.43 Å^2
• 可自由旋转的化学键: 8