4-[2-(propan-2-yl)-1,3-benzoxazol-5-yl]isoquinoline

• ChemBase ID: 682692
• Molecular Formular: C19H16N2O
• Molecular Mass: 288.34314
• Monoisotopic Mass: 288.12626314
• SMILES: n1c(oc2c1cc(c1c3c(cnc1)cccc3)cc2)C(C)C
• Canonical SMILES: CC(c1oc2c(n1)cc(cc2)c1cncc2c1cccc2)C
• InChI: InChI=1S/C19H16N2O/c1-12(2)19-21-17-9-13(7-8-18(17)22-19)16-11-20-10-14-5-3-4-6-15(14)16/h3-12H,1-2H3
• InChIKey: LMRVLRJPCAOIRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(propan-2-yl)-1,3-benzoxazol-5-yl]isoquinoline
• IUPAC Traditional name: 4-(2-isopropyl-1,3-benzoxazol-5-yl)isoquinoline
• Synonyms: 4-(2-isopropyl-1,3-benzoxazol-5-yl)isoquinoline

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 0
• Log P: 4.18
• LOG S: -5.98

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0201373
• LogD (pH = 7.4): 4.104266
• Log P: 4.105482
• Molar Refractivity: 85.7947 cm^3
• Polarizability: 37.055466 Å^3
• Polar Surface Area: 38.92 Å^2