ethyl N-{2-oxo-4-[3-(1H-pyrazol-1-yl)phenyl]-1,2,3,4-tetrahydroquinolin-7-yl}carbamate

• ChemBase ID: 537023
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: c12NC(=O)CC(c1ccc(c2)NC(=O)OCC)c1cc(n2nccc2)ccc1
• Canonical SMILES: CCOC(=O)Nc1ccc2c(c1)NC(=O)CC2c1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H20N4O3/c1-2-28-21(27)23-15-7-8-17-18(13-20(26)24-19(17)12-15)14-5-3-6-16(11-14)25-10-4-9-22-25/h3-12,18H,2,13H2,1H3,(H,23,27)(H,24,26)
• InChIKey: KUQOJTXDXQULPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-{2-oxo-4-[3-(1H-pyrazol-1-yl)phenyl]-1,2,3,4-tetrahydroquinolin-7-yl}carbamate
• IUPAC Traditional name: ethyl N-{2-oxo-4-[3-(pyrazol-1-yl)phenyl]-3,4-dihydro-1H-quinolin-7-yl}carbamate
• Synonyms: ethyl {2-oxo-4-[3-(1H-pyrazol-1-yl)phenyl]-1,2,3,4-tetrahydroquinolin-7-yl}carbamate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.81743
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2370126
• LogD (pH = 7.4): 3.2370677
• Log P: 3.2370698
• Molar Refractivity: 108.4264 cm^3
• Polarizability: 40.396366 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.91
• LOG S: -4.43
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 5