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

• ChemBase编号: 715239
• 分子式: C17H16N4O4
• 平均质量: 340.33334
• 单一同位素质量: 340.11715501
• SMILES: [n+]1(noc(c1)[O-])CC(=O)NCc1c(Oc2c(C)cccc2)nccc1
• Canonical SMILES: O=C(C[n+]1noc(c1)[O-])NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C17H16N4O4/c1-12-5-2-3-7-14(12)24-17-13(6-4-8-18-17)9-19-15(22)10-21-11-16(23)25-20-21/h2-8,11H,9-10H2,1H3,(H-,19,20,22,23)
• InChIKey: FPMWMOLYBYAANI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[2-(2-methylphenoxy)pyridin-3-yl]methyl}carbamoyl)methyl]-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC传统名: 3-[({[2-(2-methylphenoxy)pyridin-3-yl]methyl}carbamoyl)methyl]-1,2,3-oxadiazol-3-ium-5-olate
• 别名: 3-[2-({[2-(2-methylphenoxy)-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): -2.1031477
• LogD (pH = 7.4): -2.1030962
• Log P: -3.3725393
• 摩尔折射率: 120.4511 cm^3
• 极化性: 33.62061 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: 1.34
• LOG S: -2.83
• 极化表面积: 104.19 Å^2
• 可自由旋转的化学键: 7