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

• ChemBase编号: 541087
• 分子式: C19H34N2O4
• 平均质量: 354.48426
• 单一同位素质量: 354.25185758
• SMILES: N(CC(COc1c(cc(CNC(CO)(C)C)cc1)OC)O)(C(C)C)C
• Canonical SMILES: OCC(NCc1ccc(c(c1)OC)OCC(CN(C(C)C)C)O)(C)C
• InChI: InChI=1S/C19H34N2O4/c1-14(2)21(5)11-16(23)12-25-17-8-7-15(9-18(17)24-6)10-20-19(3,4)13-22/h7-9,14,16,20,22-23H,10-13H2,1-6H3
• InChIKey: XCTHKURALGCVKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.002638
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.0184355
• LogD (pH = 7.4): -2.1936722
• Log P: 1.3849944
• 摩尔折射率: 100.7307 cm^3
• 极化性: 39.909348 Å^3
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.4
• LOG S: -1.18
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 9