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

• ChemBase编号: 367082
• 分子式: C15H23N3O4
• 平均质量: 309.36082
• 单一同位素质量: 309.16885623
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1CC(OCC1)CC1CCCCC1
• Canonical SMILES: O=C(N1CCOC(C1)CC1CCCCC1)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C15H23N3O4/c19-14(10-18-11-15(20)22-16-18)17-6-7-21-13(9-17)8-12-4-2-1-3-5-12/h11-13H,1-10H2
• InChIKey: UDMGQTHDDLCDDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -2.6722074
• Log P: -2.6558995
• 摩尔折射率: 110.4643 cm^3
• 极化性: 30.521652 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
• Acid pKa: -2.7198064
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6722064

Provided by Chembridge

• Log P: 2.08
• LOG S: -3.24
• 极化表面积: 82.51 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0