3-{2-oxo-2-[2-(3-phenylpropyl)morpholin-4-yl]ethyl}-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase编号: 575493
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1CC(OCC1)CCCc1ccccc1
• Canonical SMILES: O=C(N1CCOC(C1)CCCc1ccccc1)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C17H21N3O4/c21-16(12-20-13-17(22)24-18-20)19-9-10-23-15(11-19)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,13,15H,4,7-12H2
• InChIKey: AQJKWOALJHDWCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[2-(3-phenylpropyl)morpholin-4-yl]ethyl}-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC传统名: 3-{2-oxo-2-[2-(3-phenylpropyl)morpholin-4-yl]ethyl}-1,2,3-oxadiazol-3-ium-5-olate
• 别名: 3-{2-oxo-2-[2-(3-phenylpropyl)-4-morpholinyl]ethyl}-1,2,3-oxadiazol-3-ium-5-olate

理论计算性质

JChem

• Acid pKa: -2.7198014
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2508328
• LogD (pH = 7.4): -2.250834
• Log P: -2.2328217
• 摩尔折射率: 118.6109 cm^3
• 极化性: 33.35732 Å^3
• 极化表面积: 82.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.25
• 极化表面积: 82.51 Å^2
• 可自由旋转的化学键: 7