2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(morpholin-4-yl)propyl]-1H-1,3-benzodiazole

• ChemBase ID: 313164
• Molecular Formular: C28H33ClN4O3
• Molecular Mass: 509.03962
• Monoisotopic Mass: 508.22411862
• SMILES: c1c(cc2c(c1)n(c(n2)CCc1cc(c(cc1)OC)Cl)C[C@H](C)N1CCOCC1)c1c(noc1C)C
• Canonical SMILES: COc1ccc(cc1Cl)CCc1nc2c(n1C[C@@H](N1CCOCC1)C)ccc(c2)c1c(C)noc1C
• InChI: InChI=1S/C28H33ClN4O3/c1-18(32-11-13-35-14-12-32)17-33-25-8-7-22(28-19(2)31-36-20(28)3)16-24(25)30-27(33)10-6-21-5-9-26(34-4)23(29)15-21/h5,7-9,15-16,18H,6,10-14,17H2,1-4H3/t18-/m0/s1
• InChIKey: GEPYBHCJBORHCE-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(morpholin-4-yl)propyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(morpholin-4-yl)propyl]-1,3-benzodiazole
• Synonyms: SGC-CBP30

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.873464
• LogD (pH = 7.4): 4.6568623
• Log P: 4.890948
• Molar Refractivity: 142.7286 cm^3
• Polarizability: 56.93026 Å^3
• Polar Surface Area: 65.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Epigenetic Reader Domain

Product Information

• Salt Data: Free Base