1-[benzyl(methyl)amino]-3-[4-({[(3-fluoro-4-methylphenyl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 482438
• 分子式: C26H31FN2O2
• 平均质量: 422.5349432
• 单一同位素质量: 422.23695646
• SMILES: c1(c(ccc(c1)CNCc1ccc(OCC(CN(Cc2ccccc2)C)O)cc1)C)F
• Canonical SMILES: OC(CN(Cc1ccccc1)C)COc1ccc(cc1)CNCc1ccc(c(c1)F)C
• InChI: InChI=1S/C26H31FN2O2/c1-20-8-9-23(14-26(20)27)16-28-15-21-10-12-25(13-11-21)31-19-24(30)18-29(2)17-22-6-4-3-5-7-22/h3-14,24,28,30H,15-19H2,1-2H3
• InChIKey: XSXLCZBLRZOHIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[benzyl(methyl)amino]-3-[4-({[(3-fluoro-4-methylphenyl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-[benzyl(methyl)amino]-3-[4-({[(3-fluoro-4-methylphenyl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-[benzyl(methyl)amino]-3-(4-{[(3-fluoro-4-methylbenzyl)amino]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0286022
• LogD (pH = 7.4): 2.2627118
• Log P: 4.8673024
• 摩尔折射率: 124.2336 cm^3
• 极化性: 48.173523 Å^3
• 极化表面积: 44.73 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: 4
• 质子供体: 2
• Log P: 4.36
• LOG S: -4.32
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 11