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

• ChemBase编号: 751669
• 分子式: C19H35N3O3
• 平均质量: 353.4995
• 单一同位素质量: 353.267842
• SMILES: c1(OCC(CN(C(C)C)C)O)c(ccc(c1)CNCCN(C)C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CNCCN(C)C
• InChI: InChI=1S/C19H35N3O3/c1-15(2)22(5)13-17(23)14-25-19-11-16(7-8-18(19)24-6)12-20-9-10-21(3)4/h7-8,11,15,17,20,23H,9-10,12-14H2,1-6H3
• InChIKey: NDNFFUPJLXZZNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079112
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.198521
• LogD (pH = 7.4): -2.3098614
• Log P: 1.3965892
• 摩尔折射率: 103.4005 cm^3
• 极化性: 40.819794 Å^3
• 极化表面积: 57.2 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: 6
• 质子供体: 2
• Log P: 1.66
• LOG S: -0.33
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 9