1-[5-({[3-(dimethylamino)-2,2-dimethylpropyl]amino}methyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 729363
• 分子式: C22H41N3O3
• 平均质量: 395.57924
• 单一同位素质量: 395.31479219
• SMILES: c1(OCC(CN(C(C)C)C)O)c(ccc(c1)CNCC(CN(C)C)(C)C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CNCC(CN(C)C)(C)C
• InChI: InChI=1S/C22H41N3O3/c1-17(2)25(7)13-19(26)14-28-21-11-18(9-10-20(21)27-8)12-23-15-22(3,4)16-24(5)6/h9-11,17,19,23,26H,12-16H2,1-8H3
• InChIKey: JTMJVXFJZFLPAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-({[3-(dimethylamino)-2,2-dimethylpropyl]amino}methyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[5-({[3-(dimethylamino)-2,2-dimethylpropyl]amino}methyl)-2-methoxyphenoxy]-3-[isopropyl(methyl)amino]propan-2-ol
• 别名: 1-[5-({[3-(dimethylamino)-2,2-dimethylpropyl]amino}methyl)-2-methoxyphenoxy]-3-[isopropyl(methyl)amino]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079144
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.2609377
• LogD (pH = 7.4): -2.3646579
• Log P: 2.428224
• 摩尔折射率: 117.0252 cm^3
• 极化性: 46.350777 Å^3
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.74
• LOG S: -1.09
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 10