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

• ChemBase编号: 590015
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: [n+]1(c2c(no1)cc(C(=O)N(Cc1ncc(cc1)CC)C)cc2)[O-]
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1ccc2c(c1)no[n+]2[O-])C
• InChI: InChI=1S/C16H16N4O3/c1-3-11-4-6-13(17-9-11)10-19(2)16(21)12-5-7-15-14(8-12)18-23-20(15)22/h4-9H,3,10H2,1-2H3
• InChIKey: WBHAZSIDJFLKGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-ethylpyridin-2-yl)methyl](methyl)carbamoyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC传统名: 5-{[(5-ethylpyridin-2-yl)methyl](methyl)carbamoyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• 别名: N-[(5-ethylpyridin-2-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): 0.8227506
• LogD (pH = 7.4): 0.8717367
• Log P: 0.8724
• 摩尔折射率: 106.3848 cm^3
• 极化性: 32.286297 Å^3
• 极化表面积: 86.17 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: 5
• 质子供体: 0
• Log P: 0.92
• LOG S: -0.97
• 极化表面积: 86.17 Å^2
• 可自由旋转的化学键: 4