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

• ChemBase编号: 538941
• 分子式: C26H41N3O3
• 平均质量: 443.62204
• 单一同位素质量: 443.31479219
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(c1)CNCC(CN(C)C)(C)C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CNCC(CN(C)C)(C)C
• InChI: InChI=1S/C26H41N3O3/c1-26(2,20-28(3)4)19-27-15-22-12-13-24(31-6)25(14-22)32-18-23(30)17-29(5)16-21-10-8-7-9-11-21/h7-14,23,27,30H,15-20H2,1-6H3
• InChIKey: NAMQDUFKHMWSEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078888
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.9165
• LogD (pH = 7.4): -0.73119086
• Log P: 3.3793142
• 摩尔折射率: 132.4704 cm^3
• 极化性: 52.27584 Å^3
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.76
• LOG S: -1.89
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 12