3-[2-({[3-(4-fluorophenyl)oxolan-3-yl]methyl}(methyl)amino)ethyl]-1H-indol-5-ol

• ChemBase编号: 552983
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: C1(c2ccc(cc2)F)(CN(CCc2c3c([nH]c2)ccc(c3)O)C)COCC1
• Canonical SMILES: CN(CC1(COCC1)c1ccc(cc1)F)CCc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C22H25FN2O2/c1-25(10-8-16-13-24-21-7-6-19(26)12-20(16)21)14-22(9-11-27-15-22)17-2-4-18(23)5-3-17/h2-7,12-13,24,26H,8-11,14-15H2,1H3
• InChIKey: FNHHBVMVEMDMED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({[3-(4-fluorophenyl)oxolan-3-yl]methyl}(methyl)amino)ethyl]-1H-indol-5-ol
• IUPAC传统名: 3-[2-({[3-(4-fluorophenyl)oxolan-3-yl]methyl}(methyl)amino)ethyl]-1H-indol-5-ol
• 别名: 3-{2-[{[3-(4-fluorophenyl)tetrahydro-3-furanyl]methyl}(methyl)amino]ethyl}-1H-indol-5-ol

理论计算性质

JChem

• Acid pKa: 9.336579
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.34821376
• LogD (pH = 7.4): 1.410537
• Log P: 3.0057137
• 摩尔折射率: 105.6711 cm^3
• 极化性: 41.44197 Å^3
• 极化表面积: 48.49 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: 3
• 质子供体: 2
• Log P: 2.96
• LOG S: -2.83
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 6