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

• ChemBase编号: 543545
• 分子式: C23H18ClN3O3
• 平均质量: 419.86032
• 单一同位素质量: 419.10366913
• SMILES: c12c(c3cc4c([nH]cc4)cc3)cc(cc1CC(O2)CNC(=O)c1cc[n+]([O-])cc1)Cl
• Canonical SMILES: Clc1cc2CC(Oc2c(c1)c1ccc2c(c1)cc[nH]2)CNC(=O)c1cc[n+](cc1)[O-]
• InChI: InChI=1S/C23H18ClN3O3/c24-18-10-17-11-19(13-26-23(28)14-4-7-27(29)8-5-14)30-22(17)20(12-18)15-1-2-21-16(9-15)3-6-25-21/h1-10,12,19,25H,11,13H2,(H,26,28)
• InChIKey: NYNRTMIFVZBKRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)pyridin-1-ium-1-olate
• IUPAC传统名: 4-({[5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)pyridin-1-ium-1-olate
• 别名: N-{[5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}isonicotinamide 1-oxide

理论计算性质

JChem

• Acid pKa: 14.174914
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6634657
• LogD (pH = 7.4): 2.66347
• Log P: 2.66347
• 摩尔折射率: 115.748 cm^3
• 极化性: 45.791664 Å^3
• 极化表面积: 81.06 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: 2
• Log P: 3.53
• LOG S: -7.45
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 4