(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)({[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 385337
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(Cc1cc2c(OCCO2)cc1)C
• Canonical SMILES: CN(Cc1cn[nH]c1c1ccc(cc1)F)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H20FN3O2/c1-24(12-14-2-7-18-19(10-14)26-9-8-25-18)13-16-11-22-23-20(16)15-3-5-17(21)6-4-15/h2-7,10-11H,8-9,12-13H2,1H3,(H,22,23)
• InChIKey: XCOGAODTSSPTQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)({[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)({[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl})methylamine
• 别名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl){[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}methylamine

理论计算性质

JChem

• Acid pKa: 11.594285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6640391
• LogD (pH = 7.4): 2.431821
• Log P: 3.1663606
• 摩尔折射率: 99.0882 cm^3
• 极化性: 38.668724 Å^3
• 极化表面积: 50.38 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: 1
• Log P: 3.75
• LOG S: -3.97
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5