7-hydroxy-4-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 578865
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: c12c(C(CC(=O)N1)c1ccc(C#CC(O)(C)C)cc1)cc(c(c2)O)OC
• Canonical SMILES: COc1cc2c(cc1O)NC(=O)CC2c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C21H21NO4/c1-21(2,25)9-8-13-4-6-14(7-5-13)15-11-20(24)22-17-12-18(23)19(26-3)10-16(15)17/h4-7,10,12,15,23,25H,11H2,1-3H3,(H,22,24)
• InChIKey: DNONVEHHLSIKIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 7-hydroxy-4-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-6-methoxy-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 7-hydroxy-4-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-6-methoxy-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.614936
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.8798182
• LogD (pH = 7.4): 2.87723
• Log P: 2.8798513
• Molar Refractivity: 98.7784 cm^3
• Polarizability: 37.752262 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.6
• LOG S: -3.13
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 4