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

• ChemBase编号: 434966
• 分子式: C22H36N2O4
• 平均质量: 392.53224
• 单一同位素质量: 392.26750764
• SMILES: c1(c(cc(cc1)OC)OCC(CN1CCCC1)O)CN(CC1CCOCC1)C
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCC1)O)CN(CC1CCOCC1)C
• InChI: InChI=1S/C22H36N2O4/c1-23(14-18-7-11-27-12-8-18)15-19-5-6-21(26-2)13-22(19)28-17-20(25)16-24-9-3-4-10-24/h5-6,13,18,20,25H,3-4,7-12,14-17H2,1-2H3
• InChIKey: BSHDCTXJZPXQEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07912
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.4923944
• LogD (pH = 7.4): -1.2275529
• Log P: 1.8151939
• 摩尔折射率: 112.3432 cm^3
• 极化性: 44.04847 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.21
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 10