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

• ChemBase编号: 314512
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1CC(Cc2c3c(ccc2)cccc3)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1cccc2c1cccc2)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C19H19N3O4/c23-18(12-22-13-19(24)26-20-22)21-8-9-25-16(11-21)10-15-6-3-5-14-4-1-2-7-17(14)15/h1-7,13,16H,8-12H2
• InChIKey: KEHSRHPRNYRCBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC传统名: 3-{2-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate
• 别名: 3-{2-[2-(1-naphthylmethyl)-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): -2.1504934
• LogD (pH = 7.4): -2.1504946
• Log P: -2.1310287
• 摩尔折射率: 125.8591 cm^3
• 极化性: 37.193157 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: 2.17
• LOG S: -3.64
• 极化表面积: 82.51 Å^2
• 可自由旋转的化学键: 5