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

• ChemBase ID: 729069
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: n1(c(=O)cnc2c1cccc2)CC(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)Cn1c(=O)cnc2c1cccc2
• InChI: InChI=1S/C19H21N5O3/c25-18-11-20-16-5-1-2-6-17(16)24(18)14-19(26)22-8-4-10-27-15(12-22)13-23-9-3-7-21-23/h1-3,5-7,9,11,15H,4,8,10,12-14H2
• InChIKey: DJLIGFDGGUNUGP-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-dihydroquinoxalin-2-one
• IUPAC Traditional name: 1-{2-oxo-2-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}quinoxalin-2-one
• Synonyms: 1-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}quinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.240946
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.3747004
• LogD (pH = 7.4): 0.37483737
• Log P: 0.37483913
• Molar Refractivity: 111.8835 cm^3
• Polarizability: 37.53297 Å^3
• Polar Surface Area: 80.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.68
• LOG S: -2.46
• Polar Surface Area: 82.25 Å^2
• Rotatable Bonds: 4