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

• ChemBase编号: 314769
• 分子式: C21H20F3N3O3
• 平均质量: 419.3970096
• 单一同位素质量: 419.14567618
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CNCc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CNCc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C21H20F3N3O3/c1-27-13-16(12-25-11-14-2-5-17(6-3-14)30-21(22,23)24)20(26-27)15-4-7-18-19(10-15)29-9-8-28-18/h2-7,10,13,25H,8-9,11-12H2,1H3
• InChIKey: OWSYJJCJMYBFDY-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}({[4-(trifluoromethoxy)phenyl]methyl})amine
• IUPAC传统名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}({[4-(trifluoromethoxy)phenyl]methyl})amine
• 别名: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]-N-[4-(trifluoromethoxy)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6761516
• LogD (pH = 7.4): 3.2175903
• Log P: 4.6612477
• 摩尔折射率: 111.6139 cm^3
• 极化性: 40.636852 Å^3
• 极化表面积: 57.54 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: 6
• 质子供体: 1
• Log P: 3.56
• LOG S: -5.07
• 极化表面积: 57.54 Å^2
• 可自由旋转的化学键: 6