1-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-3-(1,2-oxazinan-2-yl)propan-1-one

• ChemBase编号: 572945
• 分子式: C17H28N4O4
• 平均质量: 352.42862
• 单一同位素质量: 352.2110554
• SMILES: c1(nc(no1)CCOC)C1N(C(=O)CCN2OCCCC2)CCCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCCN1C(=O)CCN1CCCCO1
• InChI: InChI=1S/C17H28N4O4/c1-23-13-8-15-18-17(25-19-15)14-6-2-3-10-21(14)16(22)7-11-20-9-4-5-12-24-20/h14H,2-13H2,1H3
• InChIKey: FOHAHYHSBWOIOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• IUPAC传统名: 1-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• 别名: 2-(3-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-3-oxopropyl)-1,2-oxazinane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8298198
• LogD (pH = 7.4): 0.83015543
• Log P: 0.83015966
• 摩尔折射率: 93.1011 cm^3
• 极化性: 35.722534 Å^3
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.12
• LOG S: -2.98
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 7