3-[({[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}carbamoyl)methyl]-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase编号: 744293
• 分子式: C16H12F2N4O4
• 平均质量: 362.2876864
• 单一同位素质量: 362.08266132
• SMILES: [n+]1(noc(c1)[O-])CC(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1
• Canonical SMILES: O=C(C[n+]1noc(c1)[O-])NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H12F2N4O4/c17-12-4-3-11(6-13(12)18)25-16-10(2-1-5-19-16)7-20-14(23)8-22-9-15(24)26-21-22/h1-6,9H,7-8H2,(H-,20,21,23,24)
• InChIKey: YXLGTBKIDLLDJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}carbamoyl)methyl]-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC传统名: 3-[({[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}carbamoyl)methyl]-1,2,3-oxadiazol-3-ium-5-olate
• 别名: 3-[2-({[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl}amino)-2-oxoethyl]-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): -2.331168
• LogD (pH = 7.4): -2.3313448
• Log P: -3.5995038
• 摩尔折射率: 115.8427 cm^3
• 极化性: 31.431847 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: 1.06
• LOG S: -2.75
• 极化表面积: 104.19 Å^2
• 可自由旋转的化学键: 7