2-methoxy-1-{4-[4-(1,2-oxazolidine-2-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one

• ChemBase编号: 489919
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: C(=O)(N1OCCC1)c1ccc(OC2CCN(C(=O)COC)CC2)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCO1
• InChI: InChI=1S/C18H24N2O5/c1-23-13-17(21)19-10-7-16(8-11-19)25-15-5-3-14(4-6-15)18(22)20-9-2-12-24-20/h3-6,16H,2,7-13H2,1H3
• InChIKey: YLYHEFIBSZWCAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-[4-(1,2-oxazolidine-2-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{4-[4-(1,2-oxazolidine-2-carbonyl)phenoxy]piperidin-1-yl}ethanone
• 别名: 4-[4-(2-isoxazolidinylcarbonyl)phenoxy]-1-(methoxyacetyl)piperidine

理论计算性质

JChem

• Acid pKa: 19.83546
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.23268363
• LogD (pH = 7.4): 0.23268363
• Log P: 0.23268363
• 摩尔折射率: 91.8153 cm^3
• 极化性: 35.291218 Å^3
• 极化表面积: 68.31 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: 5
• 质子供体: 0
• Log P: 0.62
• LOG S: -1.07
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 4