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

• ChemBase编号: 444738
• 分子式: C21H22FN3O3
• 平均质量: 383.4160832
• 单一同位素质量: 383.1645198
• SMILES: c1(c(c[nH]n1)CNCCC1Oc2c(OC1)cccc2)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)c1n[nH]cc1CNCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H22FN3O3/c1-26-18-7-6-14(10-17(18)22)21-15(12-24-25-21)11-23-9-8-16-13-27-19-4-2-3-5-20(19)28-16/h2-7,10,12,16,23H,8-9,11,13H2,1H3,(H,24,25)
• InChIKey: CCJROQODXMIVQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]({[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]({[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})amine
• 别名: 2-(2,3-dihydro-1,4-benzodioxin-2-yl)-N-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}ethanamine

理论计算性质

JChem

• Acid pKa: 14.474038
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.12908623
• LogD (pH = 7.4): 1.2895696
• Log P: 3.2884653
• 摩尔折射率: 104.0192 cm^3
• 极化性: 41.200596 Å^3
• 极化表面积: 68.4 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: 5
• 质子供体: 2
• Log P: 3.7
• LOG S: -3.9
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 6