5-{[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)carbamoyl}-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase编号: 693364
• 分子式: C14H14N4O4
• 平均质量: 302.28536
• 单一同位素质量: 302.10150495
• SMILES: [n+]1(c2c(no1)cc(C(=O)N(Cc1onc(c1)CC)C)cc2)[O-]
• Canonical SMILES: CCc1noc(c1)CN(C(=O)c1ccc2c(c1)no[n+]2[O-])C
• InChI: InChI=1S/C14H14N4O4/c1-3-10-7-11(21-15-10)8-17(2)14(19)9-4-5-13-12(6-9)16-22-18(13)20/h4-7H,3,8H2,1-2H3
• InChIKey: FSMAZIGVIFJNQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)carbamoyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC传统名: 5-{[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)carbamoyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• 别名: N-[(3-ethylisoxazol-5-yl)methyl]-N-methyl-2,1,3-benzoxadiazole-5-carboxamide 1-oxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.23829669
• LogD (pH = 7.4): 0.23829995
• Log P: 0.2383
• 摩尔折射率: 99.9596 cm^3
• 极化性: 29.238678 Å^3
• 极化表面积: 99.31 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: 0.28
• LOG S: -2.96
• 极化表面积: 99.31 Å^2
• 可自由旋转的化学键: 4