1-{2-oxo-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 517071
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: n1(c(=O)ccc2c1cccc2)CC(=O)N1CCN(C(=O)C2OCCC2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)C1CCCO1)Cn1c(=O)ccc2c1cccc2
• InChI: InChI=1S/C21H25N3O4/c25-19-9-8-16-5-1-2-6-17(16)24(19)15-20(26)22-10-4-11-23(13-12-22)21(27)18-7-3-14-28-18/h1-2,5-6,8-9,18H,3-4,7,10-15H2
• InChIKey: HAIDCEZKEIEQFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-oxo-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 1-{2-oxo-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethyl}quinolin-2-one
• Synonyms: 1-{2-oxo-2-[4-(tetrahydrofuran-2-ylcarbonyl)-1,4-diazepan-1-yl]ethyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.259202
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.15720707
• LogD (pH = 7.4): 0.1572071
• Log P: 0.1572071
• Molar Refractivity: 105.0217 cm^3
• Polarizability: 39.930054 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.56
• LOG S: -2.47
• Polar Surface Area: 71.85 Å^2
• Rotatable Bonds: 3