2-butyl-3-{4-[3-(dibutylamino)propoxy]benzoyl}-1-benzofuran-5-amine; oxalic acid

• ChemBase ID: 289579
• Molecular Formular: C32H44N2O7
• Molecular Mass: 568.70096
• Monoisotopic Mass: 568.31485176
• SMILES: O=C(c1c(CCCC)oc2ccc(N)cc12)c1ccc(OCCCN(CCCC)CCCC)cc1.O=C(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.CCCCN(CCCC)CCCOc1ccc(cc1)C(=O)c1c(CCCC)oc2c1cc(N)cc2
• InChI: InChI=1S/C30H42N2O3.C2H2O4/c1-4-7-11-28-29(26-22-24(31)14-17-27(26)35-28)30(33)23-12-15-25(16-13-23)34-21-10-20-32(18-8-5-2)19-9-6-3;3-1(4)2(5)6/h12-17,22H,4-11,18-21,31H2,1-3H3;(H,3,4)(H,5,6)
• InChIKey: VJVFIQVIPOMHOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-3-{4-[3-(dibutylamino)propoxy]benzoyl}-1-benzofuran-5-amine; oxalic acid
• IUPAC Traditional name: 2-butyl-3-{4-[3-(dibutylamino)propoxy]benzoyl}-1-benzofuran-5-amine; oxalic acid
• Synonyms: (5-Amino-2-butylbenzofuran-3-yl)(4-(3-(dibutylamino)propoxy)phenyl)methanone oxalate

Database IDs

• CAS Number: 500791-70-8
• PubChem SID: 180675110
• PubChem CID: 53445342

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5268404
• LogD (pH = 7.4): 4.713662
• Log P: 6.9427485
• Molar Refractivity: 146.1456 cm^3
• Polarizability: 57.299454 Å^3
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%