1-[2-({[(4-fluorophenyl)methyl](methyl)amino}methyl)-6-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 748026
• 分子式: C23H31FN2O4
• 平均质量: 418.5016432
• 单一同位素质量: 418.2267857
• SMILES: c1(c(OCC(CN2CCOCC2)O)c(OC)ccc1)CN(Cc1ccc(F)cc1)C
• Canonical SMILES: COc1cccc(c1OCC(CN1CCOCC1)O)CN(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C23H31FN2O4/c1-25(14-18-6-8-20(24)9-7-18)15-19-4-3-5-22(28-2)23(19)30-17-21(27)16-26-10-12-29-13-11-26/h3-9,21,27H,10-17H2,1-2H3
• InChIKey: HHNAXXYZPMNQQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[(4-fluorophenyl)methyl](methyl)amino}methyl)-6-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[2-({[(4-fluorophenyl)methyl](methyl)amino}methyl)-6-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-(2-{[(4-fluorobenzyl)(methyl)amino]methyl}-6-methoxyphenoxy)-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078599
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.42126295
• LogD (pH = 7.4): 2.2162943
• Log P: 2.6362844
• 摩尔折射率: 115.4122 cm^3
• 极化性: 44.82354 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.81
• LOG S: -0.72
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 9