4-({[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)pyridin-1-ium-1-olate

• ChemBase编号: 412405
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c12c(c3nc(cnc3C)C)cccc2CC(O1)CNC(=O)c1cc[n+]([O-])cc1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)NCC1Cc2c(O1)c(ccc2)c1nc(C)cnc1C
• InChI: InChI=1S/C21H20N4O3/c1-13-11-22-14(2)19(24-13)18-5-3-4-16-10-17(28-20(16)18)12-23-21(26)15-6-8-25(27)9-7-15/h3-9,11,17H,10,12H2,1-2H3,(H,23,26)
• InChIKey: ORUXCOZQHYYDSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)pyridin-1-ium-1-olate
• IUPAC传统名: 4-({[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)pyridin-1-ium-1-olate
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}isonicotinamide 1-oxide

理论计算性质

JChem

• Acid pKa: 14.178561
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17388739
• LogD (pH = 7.4): 0.17390884
• Log P: 0.17390917
• 摩尔折射率: 104.3539 cm^3
• 极化性: 40.476475 Å^3
• 极化表面积: 91.05 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: 1
• Log P: 1.28
• LOG S: -5.61
• 极化表面积: 91.05 Å^2
• 可自由旋转的化学键: 4