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

• ChemBase ID: 377614
• Molecular Formular: C19H15ClN2O3S
• Molecular Mass: 386.852
• Monoisotopic Mass: 386.04919103
• SMILES: c12c(cc(c3cscc3)cc2Cl)CC(O1)CNC(=O)c1c[n+]([O-])ccc1
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1
• InChI: InChI=1S/C19H15ClN2O3S/c20-17-8-14(13-3-5-26-11-13)6-15-7-16(25-18(15)17)9-21-19(23)12-2-1-4-22(24)10-12/h1-6,8,10-11,16H,7,9H2,(H,21,23)
• InChIKey: IWLZQLWZKOJRBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.758102
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3451471
• LogD (pH = 7.4): 2.3451483
• Log P: 2.34515
• Molar Refractivity: 101.7673 cm^3
• Polarizability: 39.28772 Å^3
• Polar Surface Area: 65.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.2
• LOG S: -6.85
• Polar Surface Area: 65.27 Å^2
• Rotatable Bonds: 4