6-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]quinoxaline

• ChemBase ID: 547696
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: C(=O)(N1CCN(CCC1)CCCc1ccccc1)c1cc2nccnc2cc1
• Canonical SMILES: O=C(c1ccc2c(c1)nccn2)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C23H26N4O/c28-23(20-9-10-21-22(18-20)25-12-11-24-21)27-15-5-14-26(16-17-27)13-4-8-19-6-2-1-3-7-19/h1-3,6-7,9-12,18H,4-5,8,13-17H2
• InChIKey: WEIRKPSXJSOKSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]quinoxaline
• IUPAC Traditional name: 6-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]quinoxaline
• Synonyms: 6-{[4-(3-phenylpropyl)-1,4-diazepan-1-yl]carbonyl}quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.17076358
• LogD (pH = 7.4): 1.9358543
• Log P: 2.961853
• Molar Refractivity: 111.2063 cm^3
• Polarizability: 43.976948 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.36
• LOG S: -3.95
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5