7-(2-methoxyethoxy)-4-[3-(1H-pyrazol-1-yl)phenyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 543485
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c12NC(=O)CC(c1ccc(c2)OCCOC)c1cc(n2nccc2)ccc1
• Canonical SMILES: COCCOc1ccc2c(c1)NC(=O)CC2c1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H21N3O3/c1-26-10-11-27-17-6-7-18-19(14-21(25)23-20(18)13-17)15-4-2-5-16(12-15)24-9-3-8-22-24/h2-9,12-13,19H,10-11,14H2,1H3,(H,23,25)
• InChIKey: CQHYBEKQEBXCTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-methoxyethoxy)-4-[3-(1H-pyrazol-1-yl)phenyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 7-(2-methoxyethoxy)-4-[3-(pyrazol-1-yl)phenyl]-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 7-(2-methoxyethoxy)-4-[3-(1H-pyrazol-1-yl)phenyl]-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.40654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8185565
• LogD (pH = 7.4): 2.8186126
• Log P: 2.8186138
• Molar Refractivity: 104.6979 cm^3
• Polarizability: 39.876816 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -4.18
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6