1-(5-methoxy-2-{[methyl(oxan-4-yl)amino]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase编号: 325875
• 分子式: C21H34N2O4
• 平均质量: 378.50566
• 单一同位素质量: 378.25185758
• SMILES: c1(c(cc(cc1)OC)OCC(CN1CCCC1)O)CN(C1CCOCC1)C
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCC1)O)CN(C1CCOCC1)C
• InChI: InChI=1S/C21H34N2O4/c1-22(18-7-11-26-12-8-18)14-17-5-6-20(25-2)13-21(17)27-16-19(24)15-23-9-3-4-10-23/h5-6,13,18-19,24H,3-4,7-12,14-16H2,1-2H3
• InChIKey: JRXGWNKBAJYAPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methoxy-2-{[methyl(oxan-4-yl)amino]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-(5-methoxy-2-{[methyl(oxan-4-yl)amino]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-(5-methoxy-2-{[methyl(tetrahydro-2H-pyran-4-yl)amino]methyl}phenoxy)-3-pyrrolidin-1-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.079119
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.8418837
• LogD (pH = 7.4): -1.5090665
• Log P: 1.3545932
• 摩尔折射率: 107.5252 cm^3
• 极化性: 42.2074 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.87
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 9