1-[5-({[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}methyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 571022
• 分子式: C22H36N4O3
• 平均质量: 404.54624
• 单一同位素质量: 404.27874103
• SMILES: c1(n(ccn1)CC)CN(Cc1cc(OCC(CN(C(C)C)C)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CN(Cc1nccn1CC)C
• InChI: InChI=1S/C22H36N4O3/c1-7-26-11-10-23-22(26)15-24(4)13-18-8-9-20(28-6)21(12-18)29-16-19(27)14-25(5)17(2)3/h8-12,17,19,27H,7,13-16H2,1-6H3
• InChIKey: HGZILRLLKXSKBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-({[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}methyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[5-({[(1-ethylimidazol-2-yl)methyl](methyl)amino}methyl)-2-methoxyphenoxy]-3-[isopropyl(methyl)amino]propan-2-ol
• 别名: 1-(5-{[[(1-ethyl-1H-imidazol-2-yl)methyl](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: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.33742
• LogD (pH = 7.4): 0.09497709
• Log P: 2.020646
• 摩尔折射率: 117.2158 cm^3
• 极化性: 45.61612 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.89
• LOG S: -2.0
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 9