14-(1H-imidazol-2-yl)-2,17-diazatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),3(8),4,6,11,13(18)-hexaen-16-one

• ChemBase ID: 501758
• Molecular Formular: C20H18N4O
• Molecular Mass: 330.38312
• Monoisotopic Mass: 330.14806122
• SMILES: c12c(C(c3ncc[nH]3)CC(=O)N1)cc1c(Nc3c(CC1)cccc3)c2
• Canonical SMILES: O=C1Nc2cc3Nc4ccccc4CCc3cc2C(C1)c1ncc[nH]1
• InChI: InChI=1S/C20H18N4O/c25-19-10-15(20-21-7-8-22-20)14-9-13-6-5-12-3-1-2-4-16(12)23-17(13)11-18(14)24-19/h1-4,7-9,11,15,23H,5-6,10H2,(H,21,22)(H,24,25)
• InChIKey: BZGDBZKOXYSMTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-(1H-imidazol-2-yl)-2,17-diazatetracyclo[9.8.0.0^3,^8.0^1^3,^1^8]nonadeca-1(19),3(8),4,6,11,13(18)-hexaen-16-one
• IUPAC Traditional name: 14-(1H-imidazol-2-yl)-2,17-diazatetracyclo[9.8.0.0^3,^8.0^1^3,^1^8]nonadeca-1(19),3(8),4,6,11,13(18)-hexaen-16-one
• Synonyms: 4-(1H-imidazol-2-yl)-1,3,4,6,7,12-hexahydro-2H-quino[7,6-b][1]benzazepin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.745127
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.2297077
• LogD (pH = 7.4): 2.9082816
• Log P: 2.9435923
• Molar Refractivity: 98.002 cm^3
• Polarizability: 36.252934 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.5
• LOG S: -4.86
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 1