1-[4-({[3-(dimethylamino)propyl](methyl)amino}methyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 644077
• 分子式: C21H39N3O3
• 平均质量: 381.55266
• 单一同位素质量: 381.29914212
• SMILES: N(CC(COc1c(cc(CN(CCCN(C)C)C)cc1)OC)O)(C(C)C)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C(C)C)C)O)CN(CCCN(C)C)C
• InChI: InChI=1S/C21H39N3O3/c1-17(2)24(6)15-19(25)16-27-20-10-9-18(13-21(20)26-7)14-23(5)12-8-11-22(3)4/h9-10,13,17,19,25H,8,11-12,14-16H2,1-7H3
• InChIKey: PJMDHAUWJRKZSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[3-(dimethylamino)propyl](methyl)amino}methyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[4-({[3-(dimethylamino)propyl](methyl)amino}methyl)-2-methoxyphenoxy]-3-[isopropyl(methyl)amino]propan-2-ol
• 别名: 1-(4-{[[3-(dimethylamino)propyl](methyl)amino]methyl}-2-methoxyphenoxy)-3-[isopropyl(methyl)amino]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079128
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -6.496655
• LogD (pH = 7.4): -2.5494387
• Log P: 1.8395969
• 摩尔折射率: 113.5606 cm^3
• 极化性: 44.506824 Å^3
• 极化表面积: 48.41 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: 1
• Log P: 2.47
• LOG S: -0.43
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 10