1-[2-methoxy-5-({[(3-methylphenyl)methyl]amino}methyl)phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 533856
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: c1(OCC(CN(C(C)C)C)O)c(ccc(c1)CNCc1cc(ccc1)C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CNCc1cccc(c1)C
• InChI: InChI=1S/C23H34N2O3/c1-17(2)25(4)15-21(26)16-28-23-12-20(9-10-22(23)27-5)14-24-13-19-8-6-7-18(3)11-19/h6-12,17,21,24,26H,13-16H2,1-5H3
• InChIKey: LQBRGOQHWJTWMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-({[(3-methylphenyl)methyl]amino}methyl)phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[isopropyl(methyl)amino]-3-[2-methoxy-5-({[(3-methylphenyl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-[isopropyl(methyl)amino]-3-(2-methoxy-5-{[(3-methylbenzyl)amino]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079109
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7142599
• LogD (pH = 7.4): 0.23854399
• Log P: 3.6158392
• 摩尔折射率: 115.0352 cm^3
• 极化性: 45.13839 Å^3
• 极化表面积: 53.96 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: 2
• Log P: 2.94
• LOG S: -3.19
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9