3-{1-[2-(naphthalen-2-yloxy)propanoyl]piperidin-4-yl}-1,3-oxazolidin-2-one

• ChemBase编号: 678620
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C1(=O)N(C2CCN(C(=O)C(Oc3cc4c(cc3)cccc4)C)CC2)CCO1
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)cccc2)C)N1CCC(CC1)N1CCOC1=O
• InChI: InChI=1S/C21H24N2O4/c1-15(27-19-7-6-16-4-2-3-5-17(16)14-19)20(24)22-10-8-18(9-11-22)23-12-13-26-21(23)25/h2-7,14-15,18H,8-13H2,1H3
• InChIKey: VBABVTFKVINQTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(naphthalen-2-yloxy)propanoyl]piperidin-4-yl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{1-[2-(naphthalen-2-yloxy)propanoyl]piperidin-4-yl}-1,3-oxazolidin-2-one
• 别名: 3-{1-[2-(2-naphthyloxy)propanoyl]-4-piperidinyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 17.291672
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.193675
• LogD (pH = 7.4): 2.193675
• Log P: 2.193675
• 摩尔折射率: 100.5424 cm^3
• 极化性: 40.410686 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.05
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4