tert-butyl N-[4-(quinolin-4-yloxy)phenyl]carbamate

• ChemBase ID: 275210
• Molecular Formular: C20H20N2O3
• Molecular Mass: 336.3844
• Monoisotopic Mass: 336.14739251
• SMILES: C(=O)(Nc1ccc(Oc2c3c(ncc2)cccc3)cc1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(cc1)Oc1ccnc2c1cccc2
• InChI: InChI=1S/C20H20N2O3/c1-20(2,3)25-19(23)22-14-8-10-15(11-9-14)24-18-12-13-21-17-7-5-4-6-16(17)18/h4-13H,1-3H3,(H,22,23)
• InChIKey: MJQSYBLHBFKKQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[4-(quinolin-4-yloxy)phenyl]carbamate
• IUPAC Traditional name: tert-butyl N-[4-(quinolin-4-yloxy)phenyl]carbamate
• Synonyms: tert-butyl N-[4-(quinolin-4-yloxy)phenyl]carbamate

Database IDs

• MDL Number: MFCD18839130
• PubChem SID: 164331120
• PubChem CID: 54593580

CALCULATED PROPERTIES

• Acid pKa: 13.216139
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3375406
• LogD (pH = 7.4): 4.538775
• Log P: 4.5421486
• Molar Refractivity: 96.5123 cm^3
• Polarizability: 38.376644 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.833

Product Information

• Purity: 95%