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

• ChemBase编号: 670001
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1CC(CC(c2ccccc2)c2ccccc2)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)CC(c1ccccc1)c1ccccc1)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C22H23N3O4/c26-21(15-25-16-22(27)29-23-25)24-11-12-28-19(14-24)13-20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,16,19-20H,11-15H2
• InChIKey: MNEAWNVQNMMHIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: -2.7198184
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2745785
• LogD (pH = 7.4): -1.2745795
• Log P: -1.2540468
• 摩尔折射率: 138.6535 cm^3
• 极化性: 41.06449 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: 2.81
• LOG S: -4.48
• 极化表面积: 82.51 Å^2
• 可自由旋转的化学键: 7