N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylpyridine-3-carboxamide

• ChemBase ID: 682017
• Molecular Formular: C20H17ClN2O2S
• Molecular Mass: 384.87918
• Monoisotopic Mass: 384.06992647
• SMILES: c12c(cc(c3cscc3)cc2Cl)CC(O1)CNC(=O)c1c(nccc1)C
• Canonical SMILES: Clc1cc(cc2c1OC(C2)CNC(=O)c1cccnc1C)c1cscc1
• InChI: InChI=1S/C20H17ClN2O2S/c1-12-17(3-2-5-22-12)20(24)23-10-16-8-15-7-14(13-4-6-26-11-13)9-18(21)19(15)25-16/h2-7,9,11,16H,8,10H2,1H3,(H,23,24)
• InChIKey: AEVDKNUFZQEVLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylpyridine-3-carboxamide
• IUPAC Traditional name: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylpyridine-3-carboxamide
• Synonyms: N-{[7-chloro-5-(3-thienyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.217659
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6910043
• LogD (pH = 7.4): 3.7360687
• Log P: 3.7366772
• Molar Refractivity: 103.0465 cm^3
• Polarizability: 40.571228 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.71
• LOG S: -6.96
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4