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

• ChemBase编号: 717286
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1CC(OCC1)CCc1ccccc1
• Canonical SMILES: O=C(N1CCOC(C1)CCc1ccccc1)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C16H19N3O4/c20-15(11-19-12-16(21)23-17-19)18-8-9-22-14(10-18)7-6-13-4-2-1-3-5-13/h1-5,12,14H,6-11H2
• InChIKey: IJVYDFKCYMCIFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: -2.7198071
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6954017
• LogD (pH = 7.4): -2.6954026
• Log P: -2.6767926
• 摩尔折射率: 114.0099 cm^3
• 极化性: 31.527227 Å^3
• 极化表面积: 82.51 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: 6
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.7
• 极化表面积: 82.51 Å^2
• 可自由旋转的化学键: 6