(4-{[(2S,5R)-5-{[(furan-3-ylmethyl)(methyl)amino]methyl}oxolan-2-yl]methyl}phenyl)methanol

• ChemBase编号: 464391
• 分子式: C19H25NO3
• 平均质量: 315.4067
• 单一同位素质量: 315.18344367
• SMILES: c1(cocc1)CN(C[C@@H]1O[C@H](Cc2ccc(cc2)CO)CC1)C
• Canonical SMILES: OCc1ccc(cc1)C[C@@H]1CC[C@@H](O1)CN(Cc1cocc1)C
• InChI: InChI=1S/C19H25NO3/c1-20(11-17-8-9-22-14-17)12-19-7-6-18(23-19)10-15-2-4-16(13-21)5-3-15/h2-5,8-9,14,18-19,21H,6-7,10-13H2,1H3/t18-,19+/m0/s1
• InChIKey: AGZMATIZDMWMEP-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[(2S,5R)-5-{[(furan-3-ylmethyl)(methyl)amino]methyl}oxolan-2-yl]methyl}phenyl)methanol
• IUPAC传统名: (4-{[(2S,5R)-5-{[(furan-3-ylmethyl)(methyl)amino]methyl}oxolan-2-yl]methyl}phenyl)methanol
• 别名: {4-[((2S*,5R*)-5-{[(3-furylmethyl)(methyl)amino]methyl}tetrahydrofuran-2-yl)methyl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 15.039005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.34956557
• LogD (pH = 7.4): 2.1089325
• Log P: 2.7790287
• 摩尔折射率: 91.2225 cm^3
• 极化性: 35.380928 Å^3
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.24
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 7