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

• ChemBase编号: 545952
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(c2c3OC(Cc3ccc2)CNC(=O)c2c[n+]([O-])ccc2)nc(cc(n1)C)C
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)NCC1Cc2c(O1)c(ccc2)c1nc(C)cc(n1)C
• InChI: InChI=1S/C21H20N4O3/c1-13-9-14(2)24-20(23-13)18-7-3-5-15-10-17(28-19(15)18)11-22-21(26)16-6-4-8-25(27)12-16/h3-9,12,17H,10-11H2,1-2H3,(H,22,26)
• InChIKey: UDTZBWSEKVKTGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.758102
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.94255954
• LogD (pH = 7.4): 0.9433211
• Log P: 0.9433326
• 摩尔折射率: 115.9789 cm^3
• 极化性: 39.80969 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: 1.58
• LOG S: -5.35
• 极化表面积: 91.05 Å^2
• 可自由旋转的化学键: 4