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

• ChemBase ID: 315576
• Molecular Formular: C21H20ClNO3S
• Molecular Mass: 401.9064
• Monoisotopic Mass: 401.08524219
• SMILES: s1c(c2cc3c(OC(C3)CNC(=O)C3=CCCC3)c(c2)Cl)ccc1C(=O)C
• Canonical SMILES: O=C(C1=CCCC1)NCC1Cc2c(O1)c(Cl)cc(c2)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C21H20ClNO3S/c1-12(24)18-6-7-19(27-18)14-8-15-9-16(26-20(15)17(22)10-14)11-23-21(25)13-4-2-3-5-13/h4,6-8,10,16H,2-3,5,9,11H2,1H3,(H,23,25)
• InChIKey: ZHLTXKPFELEYKR-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}cyclopent-1-ene-1-carboxamide
• IUPAC Traditional name: N-{[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopent-1-ene-1-carboxamide
• Synonyms: N-{[5-(5-acetyl-2-thienyl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-cyclopentene-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.437172
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.174918
• LogD (pH = 7.4): 4.174919
• Log P: 4.174919
• Molar Refractivity: 107.3895 cm^3
• Polarizability: 42.328293 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.69
• LOG S: -7.33
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5