4-(6-chloro-2H-chromen-3-yl)-7-hydroxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 754732
• Molecular Formular: C18H14ClNO3
• Molecular Mass: 327.76166
• Monoisotopic Mass: 327.06622099
• SMILES: c12NC(=O)CC(C3=Cc4c(OC3)ccc(c4)Cl)c1ccc(c2)O
• Canonical SMILES: O=C1Nc2cc(O)ccc2C(C1)C1=Cc2c(OC1)ccc(c2)Cl
• InChI: InChI=1S/C18H14ClNO3/c19-12-1-4-17-10(6-12)5-11(9-23-17)15-8-18(22)20-16-7-13(21)2-3-14(15)16/h1-7,15,21H,8-9H2,(H,20,22)
• InChIKey: URTBGXFBTJUETE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-chloro-2H-chromen-3-yl)-7-hydroxy-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 4-(6-chloro-2H-chromen-3-yl)-7-hydroxy-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 4-(6-chloro-2H-chromen-3-yl)-7-hydroxy-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Polarizability: 33.689842 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.201284
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.171247
• LogD (pH = 7.4): 3.1645656
• Log P: 3.1713328
• Molar Refractivity: 90.1924 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 1
• H Acceptors: 3
• H Donor: 2
• Log P: 3.18
• LOG S: -4.3