2-(3-chloro-4-fluorobenzoyl)-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase ID: 745057
• Molecular Formular: C16H13ClFNO2
• Molecular Mass: 305.7313232
• Monoisotopic Mass: 305.06188456
• SMILES: N1(C(=O)c2cc(c(cc2)F)Cl)Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)F)N1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C16H13ClFNO2/c17-13-7-10(5-6-14(13)18)16(21)19-8-11-3-1-2-4-12(11)15(20)9-19/h1-7,15,20H,8-9H2
• InChIKey: WPPCEUYRCILVQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-4-fluorobenzoyl)-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC Traditional name: 2-(3-chloro-4-fluorobenzoyl)-3,4-dihydro-1H-isoquinolin-4-ol
• Synonyms: 2-(3-chloro-4-fluorobenzoyl)-1,2,3,4-tetrahydroisoquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.03404
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8633502
• LogD (pH = 7.4): 2.8633502
• Log P: 2.8633504
• Molar Refractivity: 79.0807 cm^3
• Polarizability: 29.76532 Å^3
• Polar Surface Area: 40.54 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: 2.07
• LOG S: -3.29
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1