propyl 2-{4-[(diethylcarbamoyl)methoxy]-3-methoxyphenyl}acetate

• ChemBase ID: 130378
• Molecular Formular: C18H27NO5
• Molecular Mass: 337.41068
• Monoisotopic Mass: 337.18892297
• SMILES: O=C(OCCC)Cc1cc(OC)c(OCC(=O)N(CC)CC)cc1
• Canonical SMILES: CCCOC(=O)Cc1ccc(c(c1)OC)OCC(=O)N(CC)CC
• InChI: InChI=1S/C18H27NO5/c1-5-10-23-18(21)12-14-8-9-15(16(11-14)22-4)24-13-17(20)19(6-2)7-3/h8-9,11H,5-7,10,12-13H2,1-4H3
• InChIKey: KEJXLQUPYHWCNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 2-{4-[(diethylcarbamoyl)methoxy]-3-methoxyphenyl}acetate
• IUPAC Traditional name: propanidid
• Synonyms: Propanidid

Database IDs

• CAS Number: 1421-14-3
• PubChem SID: 162224657
• PubChem CID: 15004
• ATC CODE: N01AX04
• Chemspider ID: 14283
• KEGG ID: D05626
• Unique Ingredient Identifier: AO82L471NS
• Wikipedia Title: Propanidid

CALCULATED PROPERTIES

• Acid pKa: 16.58735
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1528847
• LogD (pH = 7.4): 2.1528847
• Log P: 2.1528847
• Molar Refractivity: 91.5311 cm^3
• Polarizability: 35.77176 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true