3-({[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)pyridin-1-ium-1-olate

• ChemBase编号: 339930
• 分子式: C23H20N2O4
• 平均质量: 388.4159
• 单一同位素质量: 388.14230713
• SMILES: [n+]1(cc(C(=O)NCC2Oc3c(cc(c4c(C(=O)C)cccc4)cc3)C2)ccc1)[O-]
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)NCC1Oc2c(C1)cc(cc2)c1ccccc1C(=O)C
• InChI: InChI=1S/C23H20N2O4/c1-15(26)20-6-2-3-7-21(20)16-8-9-22-18(11-16)12-19(29-22)13-24-23(27)17-5-4-10-25(28)14-17/h2-11,14,19H,12-13H2,1H3,(H,24,27)
• InChIKey: ASQUQTRPEHOCIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)pyridin-1-ium-1-olate
• IUPAC传统名: 3-({[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)pyridin-1-ium-1-olate
• 别名: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}nicotinamide 1-oxide

理论计算性质

JChem

• Acid pKa: 12.757812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.518308
• LogD (pH = 7.4): 1.5183091
• Log P: 1.5183109
• 摩尔折射率: 110.2595 cm^3
• 极化性: 42.46445 Å^3
• 极化表面积: 82.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -5.99
• 极化表面积: 82.34 Å^2
• 可自由旋转的化学键: 5