1-(2-methoxy-5-{[(2-methylpropyl)amino]methyl}phenoxy)-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 843055
• 分子式: C19H34N2O3
• 平均质量: 338.48486
• 单一同位素质量: 338.25694296
• SMILES: c1(OCC(CN(C(C)C)C)O)c(ccc(c1)CNCC(C)C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CNCC(C)C
• InChI: InChI=1S/C19H34N2O3/c1-14(2)10-20-11-16-7-8-18(23-6)19(9-16)24-13-17(22)12-21(5)15(3)4/h7-9,14-15,17,20,22H,10-13H2,1-6H3
• InChIKey: CNINNGCTDRIZAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07913
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.897493
• LogD (pH = 7.4): -1.6021097
• Log P: 2.622248
• 摩尔折射率: 99.1256 cm^3
• 极化性: 39.294132 Å^3
• 极化表面积: 53.96 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: 5
• 质子供体: 2
• Log P: 2.74
• LOG S: -1.97
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 8