(3-{[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]amino}-2-hydroxypropyl)(4-phenylbutan-2-yl)amine; oxalic acid

• ChemBase ID: 181692
• Molecular Formular: C25H34N2O7
• Molecular Mass: 474.54666
• Monoisotopic Mass: 474.23660144
• SMILES: O1C(COc2c1cccc2)C(NCC(CNC(CCc1ccccc1)C)O)C.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.OC(CNC(C1COc2c(O1)cccc2)C)CNC(CCc1ccccc1)C
• InChI: InChI=1S/C23H32N2O3.C2H2O4/c1-17(12-13-19-8-4-3-5-9-19)24-14-20(26)15-25-18(2)23-16-27-21-10-6-7-11-22(21)28-23;3-1(4)2(5)6/h3-11,17-18,20,23-26H,12-16H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: IMKYUUIFWWQIFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]amino}-2-hydroxypropyl)(4-phenylbutan-2-yl)amine; oxalic acid
• IUPAC Traditional name: (3-{[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]amino}-2-hydroxypropyl)(4-phenylbutan-2-yl)amine; oxalic acid

Database IDs

• PubChem SID: 164237602
• PubChem CID: 52993203

CALCULATED PROPERTIES

• Acid pKa: 14.533513
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5496123
• LogD (pH = 7.4): 0.7382937
• Log P: 3.4778566
• Molar Refractivity: 110.9031 cm^3
• Polarizability: 44.412407 Å^3
• Polar Surface Area: 62.75 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: (COOH)2
• Classification: Rare Derivatives of Natural Compounds