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

• ChemBase ID: 332584
• Molecular Formular: C17H18ClNO2S
• Molecular Mass: 335.84832
• Monoisotopic Mass: 335.0746775
• SMILES: c12c(cc(c3cscc3)cc2Cl)CC(O1)CNC(=O)CCC
• Canonical SMILES: CCCC(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1
• InChI: InChI=1S/C17H18ClNO2S/c1-2-3-16(20)19-9-14-7-13-6-12(11-4-5-22-10-11)8-15(18)17(13)21-14/h4-6,8,10,14H,2-3,7,9H2,1H3,(H,19,20)
• InChIKey: LHVGTTPGYVOHLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.85619
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1139092
• LogD (pH = 7.4): 4.1139092
• Log P: 4.1139092
• Molar Refractivity: 89.1693 cm^3
• Polarizability: 35.848495 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.63
• LOG S: -5.71
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3