1-(2-methoxy-4-{[(2-methoxy-2-methylpropyl)amino]methyl}phenoxy)-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 335754
• 分子式: C20H36N2O4
• 平均质量: 368.51084
• 单一同位素质量: 368.26750764
• SMILES: N(CC(COc1c(cc(cc1)CNCC(OC)(C)C)OC)O)(C(C)C)C
• Canonical SMILES: COC(CNCc1ccc(c(c1)OC)OCC(CN(C(C)C)C)O)(C)C
• InChI: InChI=1S/C20H36N2O4/c1-15(2)22(5)12-17(23)13-26-18-9-8-16(10-19(18)24-6)11-21-14-20(3,4)25-7/h8-10,15,17,21,23H,11-14H2,1-7H3
• InChIKey: PACPSAKYVUBCHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-4-{[(2-methoxy-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-4-{[(2-methoxy-2-methylpropyl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-[isopropyl(methyl)amino]-3-(2-methoxy-4-{[(2-methoxy-2-methylpropyl)amino]methyl}phenoxy)-2-propanol

理论计算性质

Provided by Chembridge

• Log P: 2.02
• LOG S: -1.95
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 6
• 质子供体: 2

JChem

• 摩尔折射率: 105.4819 cm^3
• 极化性: 41.82359 Å^3
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true
• Acid pKa: 14.079112
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.394714
• LogD (pH = 7.4): -1.6171472
• Log P: 2.0281208