1-(dimethylamino)-3-[4-({[(4-ethylphenyl)methyl](methyl)amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 471928
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N(Cc1ccc(cc1)CC)(Cc1ccc(OCC(CN(C)C)O)cc1)C
• Canonical SMILES: CCc1ccc(cc1)CN(Cc1ccc(cc1)OCC(CN(C)C)O)C
• InChI: InChI=1S/C22H32N2O2/c1-5-18-6-8-19(9-7-18)14-24(4)15-20-10-12-22(13-11-20)26-17-21(25)16-23(2)3/h6-13,21,25H,5,14-17H2,1-4H3
• InChIKey: QHSWHYSFJGGQLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylamino)-3-[4-({[(4-ethylphenyl)methyl](methyl)amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(dimethylamino)-3-[4-({[(4-ethylphenyl)methyl](methyl)amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(dimethylamino)-3-(4-{[(4-ethylbenzyl)(methyl)amino]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.080271
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.210854
• LogD (pH = 7.4): 1.2047839
• Log P: 3.827744
• 摩尔折射率: 109.3003 cm^3
• 极化性: 42.64055 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 3.96
• LOG S: -2.49
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8