3-({[(2-phenoxypyridin-3-yl)methyl]carbamoyl}methyl)-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase编号: 452498
• 分子式: C16H14N4O4
• 平均质量: 326.30676
• 单一同位素质量: 326.10150495
• SMILES: [n+]1(noc(c1)[O-])CC(=O)NCc1c(Oc2ccccc2)nccc1
• Canonical SMILES: O=C(C[n+]1noc(c1)[O-])NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C16H14N4O4/c21-14(10-20-11-15(22)24-19-20)18-9-12-5-4-8-17-16(12)23-13-6-2-1-3-7-13/h1-8,11H,9-10H2,(H-,18,19,21,22)
• InChIKey: FUVMNGWJYHAAOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(2-phenoxypyridin-3-yl)methyl]carbamoyl}methyl)-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC传统名: 3-({[(2-phenoxypyridin-3-yl)methyl]carbamoyl}methyl)-1,2,3-oxadiazol-3-ium-5-olate
• 别名: 3-(2-oxo-2-{[(2-phenoxy-3-pyridinyl)methyl]amino}ethyl)-1,2,3-oxadiazol-3-ium-5-olate

理论计算性质

JChem

• Acid pKa: -2.7522562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6165698
• LogD (pH = 7.4): -2.6165214
• Log P: -3.8864949
• 摩尔折射率: 115.4099 cm^3
• 极化性: 31.863749 Å^3
• 极化表面积: 104.19 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: 7
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.31
• 极化表面积: 104.19 Å^2
• 可自由旋转的化学键: 7