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

• ChemBase编号: 374997
• 分子式: C22H24FN3O3
• 平均质量: 397.4426632
• 单一同位素质量: 397.18016986
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN(C(c1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN(C(c1ccc2c(c1)OCCO2)C)C
• InChI: InChI=1S/C22H24FN3O3/c1-14(15-4-7-20-21(10-15)29-9-8-28-20)26(2)13-16-12-24-25-22(16)18-6-5-17(27-3)11-19(18)23/h4-7,10-12,14H,8-9,13H2,1-3H3,(H,24,25)
• InChIKey: IDOOFEYJKNMNIY-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-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]({[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 14.208014
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.97297746
• LogD (pH = 7.4): 2.7142804
• Log P: 3.8911135
• 摩尔折射率: 109.7207 cm^3
• 极化性: 43.04174 Å^3
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.13
• LOG S: -3.48
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 5