2-(4-{[(2S,5R)-5-{[ethyl(methyl)amino]methyl}oxolan-2-yl]methyl}phenoxy)-N-methylacetamide

• ChemBase编号: 637527
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: O1[C@@H](CN(CC)C)CC[C@H]1Cc1ccc(OCC(=O)NC)cc1
• Canonical SMILES: CCN(C[C@H]1CC[C@H](O1)Cc1ccc(cc1)OCC(=O)NC)C
• InChI: InChI=1S/C18H28N2O3/c1-4-20(3)12-17-10-9-16(23-17)11-14-5-7-15(8-6-14)22-13-18(21)19-2/h5-8,16-17H,4,9-13H2,1-3H3,(H,19,21)/t16-,17+/m0/s1
• InChIKey: KWBMTWZCPJZKFA-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(2S,5R)-5-{[ethyl(methyl)amino]methyl}oxolan-2-yl]methyl}phenoxy)-N-methylacetamide
• IUPAC传统名: 2-(4-{[(2S,5R)-5-{[ethyl(methyl)amino]methyl}oxolan-2-yl]methyl}phenoxy)-N-methylacetamide
• 别名: 2-{4-[((2S*,5R*)-5-{[ethyl(methyl)amino]methyl}tetrahydrofuran-2-yl)methyl]phenoxy}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.032459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4613252
• LogD (pH = 7.4): 0.095507406
• Log P: 1.7755133
• 摩尔折射率: 91.2959 cm^3
• 极化性: 35.720863 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.77
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8