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

• ChemBase编号: 422178
• 分子式: C23H33FN2O3
• 平均质量: 404.5181232
• 单一同位素质量: 404.24752115
• SMILES: N(CC(COc1c(cc(CN(Cc2ccc(F)cc2)C)cc1)OC)O)(C(C)C)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C(C)C)C)O)CN(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C23H33FN2O3/c1-17(2)26(4)15-21(27)16-29-22-11-8-19(12-23(22)28-5)14-25(3)13-18-6-9-20(24)10-7-18/h6-12,17,21,27H,13-16H2,1-5H3
• InChIKey: DMULEYLWMICRNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2465017
• LogD (pH = 7.4): 0.97765344
• Log P: 3.6281676
• 摩尔折射率: 115.5051 cm^3
• 极化性: 44.847885 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.66
• LOG S: -2.54
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9