6-(4-phenyl-1,4-diazepane-1-carbonyl)-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase ID: 650859
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)N1CCN(c3ccccc3)CCC1)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)N1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C20H20N4O3/c25-18-19(26)22-17-13-14(7-8-16(17)21-18)20(27)24-10-4-9-23(11-12-24)15-5-2-1-3-6-15/h1-3,5-8,13H,4,9-12H2,(H,21,25)(H,22,26)
• InChIKey: AFYPOGVWQMUSNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-phenyl-1,4-diazepane-1-carbonyl)-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC Traditional name: 6-(4-phenyl-1,4-diazepane-1-carbonyl)-1,4-dihydroquinoxaline-2,3-dione
• Synonyms: 6-[(4-phenyl-1,4-diazepan-1-yl)carbonyl]-1,4-dihydro-2,3-quinoxalinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.029747
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6443774
• LogD (pH = 7.4): 1.7256755
• Log P: 1.7277983
• Molar Refractivity: 105.221 cm^3
• Polarizability: 37.742203 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.42
• LOG S: -2.22
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 2