3-({[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)pyridin-1-ium-1-olate

• ChemBase编号: 599076
• 分子式: C22H19ClN2O3
• 平均质量: 394.85086
• 单一同位素质量: 394.10842016
• SMILES: c12c(cc(cc1c1ccc(cc1)Cl)C)CC(O2)CNC(=O)c1c[n+]([O-])ccc1
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1ccc(cc1)Cl)CNC(=O)c1ccc[n+](c1)[O-]
• InChI: InChI=1S/C22H19ClN2O3/c1-14-9-17-11-19(12-24-22(26)16-3-2-8-25(27)13-16)28-21(17)20(10-14)15-4-6-18(23)7-5-15/h2-10,13,19H,11-12H2,1H3,(H,24,26)
• InChIKey: CADPHMCACQQQGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)pyridin-1-ium-1-olate
• IUPAC传统名: 3-({[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)pyridin-1-ium-1-olate
• 别名: N-{[7-(4-chlorophenyl)-5-methyl-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0781267
• LogD (pH = 7.4): 3.0781276
• Log P: 3.0781295
• 摩尔折射率: 109.7027 cm^3
• 极化性: 42.355965 Å^3
• 极化表面积: 65.27 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: 4
• 质子供体: 1
• Log P: 3.93
• LOG S: -7.35
• 极化表面积: 65.27 Å^2
• 可自由旋转的化学键: 4