1-[(2S)-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]propyl]-2,3-dihydro-1H-imidazol-2-one

• ChemBase ID: 798539
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: n1(c(=O)[nH]cc1)C[C@@H](C)c1cc(c(cc1)OC)OCC1CC1
• Canonical SMILES: COc1ccc(cc1OCC1CC1)[C@@H](Cn1cc[nH]c1=O)C
• InChI: InChI=1S/C17H22N2O3/c1-12(10-19-8-7-18-17(19)20)14-5-6-15(21-2)16(9-14)22-11-13-3-4-13/h5-9,12-13H,3-4,10-11H2,1-2H3,(H,18,20)/t12-/m1/s1
• InChIKey: ACBYRQONKZKIIY-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S)-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]propyl]-2,3-dihydro-1H-imidazol-2-one
• IUPAC Traditional name: catramilast
• Synonyms: 1-((2s)-2-(3-(cyclopropylmethoxy)-4-methoxyphenyl)propyl)-1,3-dihydro-2h-imidazol-2-one

Database IDs

• CAS Number: 183659-72-5

CALCULATED PROPERTIES

• Acid pKa: 10.893329
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6991413
• LogD (pH = 7.4): 2.6990137
• Log P: 2.6991427
• Molar Refractivity: 83.9489 cm^3
• Polarizability: 32.586456 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%