N-(3-chloro-4-propanamidophenyl)-2,3-dihydro-1-benzofuran-5-carboxamide

• ChemBase ID: 347483
• Molecular Formular: C18H17ClN2O3
• Molecular Mass: 344.79218
• Monoisotopic Mass: 344.09277009
• SMILES: C(=O)(Nc1cc(c(NC(=O)CC)cc1)Cl)c1cc2c(OCC2)cc1
• Canonical SMILES: CCC(=O)Nc1ccc(cc1Cl)NC(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C18H17ClN2O3/c1-2-17(22)21-15-5-4-13(10-14(15)19)20-18(23)12-3-6-16-11(9-12)7-8-24-16/h3-6,9-10H,2,7-8H2,1H3,(H,20,23)(H,21,22)
• InChIKey: OSMZHLLGYWFPRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-propanamidophenyl)-2,3-dihydro-1-benzofuran-5-carboxamide
• IUPAC Traditional name: N-(3-chloro-4-propanamidophenyl)-2,3-dihydro-1-benzofuran-5-carboxamide
• Synonyms: N-[3-chloro-4-(propionylamino)phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.714585
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4896388
• LogD (pH = 7.4): 3.4896367
• Log P: 3.4896388
• Molar Refractivity: 95.659 cm^3
• Polarizability: 35.113518 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.65
• LOG S: -3.98
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4