7-[(2-methylprop-2-en-1-yl)oxy]-4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 536890
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: c1(C2c3c(NC(=O)C2)cc(OCC(=C)C)cc3)cn(nc1)CC=C
• Canonical SMILES: C=CCn1ncc(c1)C1CC(=O)Nc2c1ccc(c2)OCC(=C)C
• InChI: InChI=1S/C19H21N3O2/c1-4-7-22-11-14(10-20-22)17-9-19(23)21-18-8-15(5-6-16(17)18)24-12-13(2)3/h4-6,8,10-11,17H,1-2,7,9,12H2,3H3,(H,21,23)
• InChIKey: SSJKBUQRZJAZKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2-methylprop-2-en-1-yl)oxy]-4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 7-[(2-methylprop-2-en-1-yl)oxy]-4-[1-(prop-2-en-1-yl)pyrazol-4-yl]-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 4-(1-allyl-1H-pyrazol-4-yl)-7-[(2-methylprop-2-en-1-yl)oxy]-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.404625
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9134145
• LogD (pH = 7.4): 2.9134903
• Log P: 2.9134917
• Molar Refractivity: 106.8035 cm^3
• Polarizability: 35.798786 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -4.11
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6