3-(3-methylquinolin-2-yl)phenol

• ChemBase ID: 864080
• Molecular Formular: C16H13NO
• Molecular Mass: 235.28052
• Monoisotopic Mass: 235.09971404
• SMILES: n1c(c(cc2c1cccc2)C)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)c1nc2ccccc2cc1C
• InChI: InChI=1S/C16H13NO/c1-11-9-12-5-2-3-8-15(12)17-16(11)13-6-4-7-14(18)10-13/h2-10,18H,1H3
• InChIKey: MQAGLIXOOJMBLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylquinolin-2-yl)phenol
• IUPAC Traditional name: 3-(3-methylquinolin-2-yl)phenol
• Synonyms: 3-(3-methylquinolin-2-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.626498
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.357675
• LogD (pH = 7.4): 4.37107
• Log P: 4.373832
• Molar Refractivity: 71.7656 cm^3
• Polarizability: 30.458242 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.85
• LOG S: -3.62
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1