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

• ChemBase编号: 476167
• 分子式: C20H34N2O4
• 平均质量: 366.49496
• 单一同位素质量: 366.25185758
• SMILES: N1(CC(COc2c(cc(cc2)CNCC(OC)(C)C)OC)O)CCCC1
• Canonical SMILES: COC(CNCc1ccc(c(c1)OC)OCC(CN1CCCC1)O)(C)C
• InChI: InChI=1S/C20H34N2O4/c1-20(2,25-4)15-21-12-16-7-8-18(19(11-16)24-3)26-14-17(23)13-22-9-5-6-10-22/h7-8,11,17,21,23H,5-6,9-10,12-15H2,1-4H3
• InChIKey: DZWMUZXNRBVKQK-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-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-(2-methoxy-4-{[(2-methoxy-2-methylpropyl)amino]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-(2-methoxy-4-{[(2-methoxy-2-methylpropyl)amino]methyl}phenoxy)-3-(1-pyrrolidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078956
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.5642056
• LogD (pH = 7.4): -1.5791028
• Log P: 1.6605353
• 摩尔折射率: 103.8555 cm^3
• 极化性: 41.09526 Å^3
• 极化表面积: 63.19 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: 2
• Log P: 1.82
• LOG S: -1.95
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 9