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

• ChemBase ID: 597969
• Molecular Formular: C18H18ClNO3S
• Molecular Mass: 363.85842
• Monoisotopic Mass: 363.06959212
• SMILES: s1c(c2cc3c(OC(C3)CNC(=O)CC)c(c2)Cl)ccc1C(=O)C
• Canonical SMILES: CCC(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C18H18ClNO3S/c1-3-17(22)20-9-13-7-12-6-11(8-14(19)18(12)23-13)16-5-4-15(24-16)10(2)21/h4-6,8,13H,3,7,9H2,1-2H3,(H,20,22)
• InChIKey: DTHDFNXYWYCBHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 94.5393 cm^3
• Polarizability: 37.780823 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.406601
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3561337
• LogD (pH = 7.4): 3.3561337
• Log P: 3.3561337

供应商提供(Chembridge)

• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 3.88
• LOG S: -5.56