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

• ChemBase编号: 446895
• 分子式: C23H21ClN2O5
• 平均质量: 440.87624
• 单一同位素质量: 440.11389946
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)c1c[n+]([O-])ccc1
• Canonical SMILES: COc1ccc(c(c1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1ccc[n+](c1)[O-])OC
• InChI: InChI=1S/C23H21ClN2O5/c1-29-17-5-6-21(30-2)19(11-17)15-8-16-9-18(31-22(16)20(24)10-15)12-25-23(27)14-4-3-7-26(28)13-14/h3-8,10-11,13,18H,9,12H2,1-2H3,(H,25,27)
• InChIKey: DOIUQNKYEPNMIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)pyridin-1-ium-1-olate
• IUPAC传统名: 3-({[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)pyridin-1-ium-1-olate
• 别名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}nicotinamide 1-oxide

理论计算性质

Provided by Chembridge

• LOG S: -6.73
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 3.0

JChem

• 摩尔折射率: 117.5879 cm^3
• 极化性: 45.6678 Å^3
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.758102
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2493627
• LogD (pH = 7.4): 2.249364
• Log P: 2.2493656