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

• ChemBase ID: 531256
• Molecular Formular: C22H24ClNO4
• Molecular Mass: 401.88326
• Monoisotopic Mass: 401.13938593
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)C1CCC1
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)C1CCC1)OC
• InChI: InChI=1S/C22H24ClNO4/c1-26-16-6-7-20(27-2)18(11-16)14-8-15-9-17(28-21(15)19(23)10-14)12-24-22(25)13-4-3-5-13/h6-8,10-11,13,17H,3-5,9,12H2,1-2H3,(H,24,25)
• InChIKey: JDHBVBMWTSGMLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.442108
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0973854
• LogD (pH = 7.4): 4.0973854
• Log P: 4.0973854
• Molar Refractivity: 107.7622 cm^3
• Polarizability: 43.348236 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.28
• LOG S: -5.88
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 4