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

• ChemBase ID: 455948
• Molecular Formular: C21H17ClN2O4S
• Molecular Mass: 428.88868
• Monoisotopic Mass: 428.05975571
• SMILES: s1c(c2cc3c(OC(C3)CNC(=O)c3c[n+]([O-])ccc3)c(c2)Cl)ccc1C(=O)C
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C21H17ClN2O4S/c1-12(25)18-4-5-19(29-18)14-7-15-8-16(28-20(15)17(22)9-14)10-23-21(26)13-3-2-6-24(27)11-13/h2-7,9,11,16H,8,10H2,1H3,(H,23,26)
• InChIKey: NYSMNBCJBSUBIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.755719
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0319402
• LogD (pH = 7.4): 2.0319412
• Log P: 2.031943
• Molar Refractivity: 111.7383 cm^3
• Polarizability: 43.067814 Å^3
• Polar Surface Area: 82.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.98
• LOG S: -7.13
• Polar Surface Area: 82.34 Å^2
• Rotatable Bonds: 5