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

• ChemBase ID: 691803
• Molecular Formular: C20H19NO3
• Molecular Mass: 321.36976
• Monoisotopic Mass: 321.13649347
• SMILES: c12c(C(CC(=O)N1)c1ccc(C#CCCO)cc1)cc(c(c2)O)C
• Canonical SMILES: OCCC#Cc1ccc(cc1)C1CC(=O)Nc2c1cc(C)c(c2)O
• InChI: InChI=1S/C20H19NO3/c1-13-10-17-16(11-20(24)21-18(17)12-19(13)23)15-7-5-14(6-8-15)4-2-3-9-22/h5-8,10,12,16,22-23H,3,9,11H2,1H3,(H,21,24)
• InChIKey: SUDKICMAXBINQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.535424
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.1424136
• LogD (pH = 7.4): 3.139304
• Log P: 3.1424534
• Molar Refractivity: 93.0544 cm^3
• Polarizability: 35.154285 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.98
• LOG S: -3.23
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4