methyl 4-[3-(2,3-dihydro-1-benzofuran-5-yl)propanamido]benzoate

• ChemBase ID: 226962
• Molecular Formular: C19H19NO4
• Molecular Mass: 325.35846
• Monoisotopic Mass: 325.13140809
• SMILES: C(=O)(c1ccc(NC(=O)CCc2cc3c(OCC3)cc2)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)CCc1ccc2c(c1)CCO2
• InChI: InChI=1S/C19H19NO4/c1-23-19(22)14-4-6-16(7-5-14)20-18(21)9-3-13-2-8-17-15(12-13)10-11-24-17/h2,4-8,12H,3,9-11H2,1H3,(H,20,21)
• InChIKey: JWZDWMCEXVLNOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[3-(2,3-dihydro-1-benzofuran-5-yl)propanamido]benzoate
• IUPAC Traditional name: methyl 4-[3-(2,3-dihydro-1-benzofuran-5-yl)propanamido]benzoate

Database IDs

• PubChem SID: 164282872
• PubChem CID: 53352113

CALCULATED PROPERTIES

• Acid pKa: 13.416927
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3755589
• LogD (pH = 7.4): 3.3755584
• Log P: 3.3755589
• Molar Refractivity: 92.042 cm^3
• Polarizability: 34.616856 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds