1-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 693922
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: N1(CC(=O)N2CC(Cn3nccc3)OCCC2)C(=O)CCc2c1cccc2
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)CN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C20H24N4O3/c25-19-8-7-16-5-1-2-6-18(16)24(19)15-20(26)22-10-4-12-27-17(13-22)14-23-11-3-9-21-23/h1-3,5-6,9,11,17H,4,7-8,10,12-15H2
• InChIKey: AYEYKHVAZNWTSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 1-{2-oxo-2-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-3,4-dihydroquinolin-2-one
• Synonyms: 1-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.257795
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6297561
• LogD (pH = 7.4): 0.6298834
• Log P: 0.629885
• Molar Refractivity: 111.6045 cm^3
• Polarizability: 38.645176 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.65
• LOG S: -3.29
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 4