(3R,4S)-4-[({3-ethoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)(ethyl)amino]oxolan-3-ol

• ChemBase编号: 754321
• 分子式: C19H29NO4
• 平均质量: 335.43786
• 单一同位素质量: 335.20965841
• SMILES: N([C@@H]1[C@@H](O)COC1)(Cc1cc(c(OCC(=C)C)cc1)OCC)CC
• Canonical SMILES: CCOc1cc(ccc1OCC(=C)C)CN([C@H]1COC[C@@H]1O)CC
• InChI: InChI=1S/C19H29NO4/c1-5-20(16-12-22-13-17(16)21)10-15-7-8-18(24-11-14(3)4)19(9-15)23-6-2/h7-9,16-17,21H,3,5-6,10-13H2,1-2,4H3/t16-,17-/m0/s1
• InChIKey: HFGSZCAUXJKWAS-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-[({3-ethoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)(ethyl)amino]oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-[({3-ethoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)(ethyl)amino]oxolan-3-ol
• 别名: (3R*,4S*)-4-[{3-ethoxy-4-[(2-methylprop-2-en-1-yl)oxy]benzyl}(ethyl)amino]tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.7438965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.01874847
• LogD (pH = 7.4): 1.7503407
• Log P: 2.4984586
• 摩尔折射率: 95.1762 cm^3
• 极化性: 37.484673 Å^3
• 极化表面积: 51.16 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: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -3.68
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 9