(4-{[methyl(oxolan-3-ylmethyl)amino]methyl}oxan-4-yl)methanol

• ChemBase编号: 794836
• 分子式: C13H25NO3
• 平均质量: 243.3425
• 单一同位素质量: 243.18344367
• SMILES: C1(CN(CC2COCC2)C)(CO)CCOCC1
• Canonical SMILES: OCC1(CCOCC1)CN(CC1COCC1)C
• InChI: InChI=1S/C13H25NO3/c1-14(8-12-2-5-17-9-12)10-13(11-15)3-6-16-7-4-13/h12,15H,2-11H2,1H3
• InChIKey: PEDXXXDHWMLFOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[methyl(oxolan-3-ylmethyl)amino]methyl}oxan-4-yl)methanol
• IUPAC传统名: (4-{[methyl(oxolan-3-ylmethyl)amino]methyl}oxan-4-yl)methanol
• 别名: (4-{[methyl(tetrahydrofuran-3-ylmethyl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.063431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7277007
• LogD (pH = 7.4): -2.7823634
• Log P: -0.2720391
• 摩尔折射率: 68.0481 cm^3
• 极化性: 26.752954 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.57
• LOG S: 0.52
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5