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

• ChemBase ID: 505755
• Molecular Formular: C18H20ClNO2S
• Molecular Mass: 349.8749
• Monoisotopic Mass: 349.09032757
• SMILES: c12c(cc(c3cscc3)cc2Cl)CC(O1)CNC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1
• InChI: InChI=1S/C18H20ClNO2S/c1-18(2,3)17(21)20-9-14-7-13-6-12(11-4-5-23-10-11)8-15(19)16(13)22-14/h4-6,8,10,14H,7,9H2,1-3H3,(H,20,21)
• InChIKey: PNDWUCYPYBHZAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.825951
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.768341
• LogD (pH = 7.4): 4.7683415
• Log P: 4.7683415
• Molar Refractivity: 93.6438 cm^3
• Polarizability: 37.68902 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.81
• LOG S: -5.84
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4