(3R,4S)-4-{[(3-chloro-4,5-diethoxyphenyl)methyl](ethyl)amino}oxolan-3-ol

• ChemBase编号: 619245
• 分子式: C17H26ClNO4
• 平均质量: 343.84564
• 单一同位素质量: 343.155036
• SMILES: c1(c(cc(CN([C@@H]2[C@@H](O)COC2)CC)cc1OCC)Cl)OCC
• Canonical SMILES: CCOc1cc(CN([C@H]2COC[C@@H]2O)CC)cc(c1OCC)Cl
• InChI: InChI=1S/C17H26ClNO4/c1-4-19(14-10-21-11-15(14)20)9-12-7-13(18)17(23-6-3)16(8-12)22-5-2/h7-8,14-15,20H,4-6,9-11H2,1-3H3/t14-,15-/m0/s1
• InChIKey: MWAZZVNVJUPDRD-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-{[(3-chloro-4,5-diethoxyphenyl)methyl](ethyl)amino}oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-{[(3-chloro-4,5-diethoxyphenyl)methyl](ethyl)amino}oxolan-3-ol
• 别名: (3R*,4S*)-4-[(3-chloro-4,5-diethoxybenzyl)(ethyl)amino]tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.743889
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17198105
• LogD (pH = 7.4): 1.9107891
• Log P: 2.4847002
• 摩尔折射率: 91.2849 cm^3
• 极化性: 35.95856 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.47
• LOG S: -3.66
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 8