3-(2-{2-[(4-fluorophenyl)methyl]morpholin-4-yl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase编号: 549664
• 分子式: C15H16FN3O4
• 平均质量: 321.3036432
• 单一同位素质量: 321.11248423
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1CC(OCC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1OCCN(C1)C(=O)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C15H16FN3O4/c16-12-3-1-11(2-4-12)7-13-8-18(5-6-22-13)14(20)9-19-10-15(21)23-17-19/h1-4,10,13H,5-9H2
• InChIKey: BVVVRSKYLIQOHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{2-[(4-fluorophenyl)methyl]morpholin-4-yl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC传统名: 3-(2-{2-[(4-fluorophenyl)methyl]morpholin-4-yl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate
• 别名: 3-{2-[2-(4-fluorobenzyl)-4-morpholinyl]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate

理论计算性质

JChem

• Acid pKa: -2.7199686
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9972682
• LogD (pH = 7.4): -2.9972694
• Log P: -2.9780383
• 摩尔折射率: 109.6253 cm^3
• 极化性: 29.541994 Å^3
• 极化表面积: 82.51 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: 6
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.52
• 极化表面积: 82.51 Å^2
• 可自由旋转的化学键: 5