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

• ChemBase ID: 488323
• Molecular Formular: C18H20ClNO2S
• Molecular Mass: 349.8749
• Monoisotopic Mass: 349.09032757
• SMILES: c12c(cc(c3cscc3)cc2Cl)CC(O1)CNC(=O)C(CC)C
• Canonical SMILES: CCC(C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1)C
• InChI: InChI=1S/C18H20ClNO2S/c1-3-11(2)18(21)20-9-15-7-14-6-13(12-4-5-23-10-12)8-16(19)17(14)22-15/h4-6,8,10-11,15H,3,7,9H2,1-2H3,(H,20,21)
• InChIKey: AORAYQMWUXTWIH-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-methylbutanamide
• IUPAC Traditional name: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylbutanamide
• Synonyms: N-{[7-chloro-5-(3-thienyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.87258
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6568956
• LogD (pH = 7.4): 4.6568956
• Log P: 4.6568956
• Molar Refractivity: 93.7438 cm^3
• Polarizability: 37.68902 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: 4.94
• LOG S: -5.82
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4