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

• ChemBase ID: 446895
• Molecular Formular: C23H21ClN2O5
• Molecular Mass: 440.87624
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)pyridin-1-ium-1-olate
• IUPAC Traditional name: 3-({[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)pyridin-1-ium-1-olate
• Synonyms: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}nicotinamide 1-oxide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -6.73
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1
• Log P: 3.0

JChem

• Molar Refractivity: 117.5879 cm^3
• Polarizability: 45.6678 Å^3
• Polar Surface Area: 83.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.758102
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2493627
• LogD (pH = 7.4): 2.249364
• Log P: 2.2493656