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

• ChemBase ID: 645779
• Molecular Formular: C18H19ClN2O3S
• Molecular Mass: 378.87306
• Monoisotopic Mass: 378.08049116
• SMILES: c12c(cc(c3cscc3)cc2Cl)CC(O1)CNC(=O)CCNC(=O)C
• Canonical SMILES: O=C(NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1)CCNC(=O)C
• InChI: InChI=1S/C18H19ClN2O3S/c1-11(22)20-4-2-17(23)21-9-15-7-14-6-13(12-3-5-25-10-12)8-16(19)18(14)24-15/h3,5-6,8,10,15H,2,4,7,9H2,1H3,(H,20,22)(H,21,23)
• InChIKey: FVPMLXMBKBWLAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-acetamidopropanamide
• IUPAC Traditional name: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-acetamidopropanamide
• Synonyms: N~3~-acetyl-N~1~-{[7-chloro-5-(3-thienyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.548646
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1005344
• LogD (pH = 7.4): 2.1005344
• Log P: 2.1005344
• Molar Refractivity: 97.4443 cm^3
• Polarizability: 38.922295 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.21
• LOG S: -5.15
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6