4-(6-methyl-1H-1,3-benzodiazol-2-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

• ChemBase ID: 331554
• Molecular Formular: C20H17N3O
• Molecular Mass: 315.36848
• Monoisotopic Mass: 315.13716218
• SMILES: c1(c2c3c4n(c(=O)c2)CCCc4ccc3)nc2c([nH]1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)c1cc(=O)n2c3c1cccc3CCC2
• InChI: InChI=1S/C20H17N3O/c1-12-7-8-16-17(10-12)22-20(21-16)15-11-18(24)23-9-3-5-13-4-2-6-14(15)19(13)23/h2,4,6-8,10-11H,3,5,9H2,1H3,(H,21,22)
• InChIKey: HODHYPIDSOPEAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-methyl-1H-1,3-benzodiazol-2-yl)-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• IUPAC Traditional name: 4-(5-methyl-3H-1,3-benzodiazol-2-yl)-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• Synonyms: 7-(6-methyl-1H-benzimidazol-2-yl)-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.723929
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5544553
• LogD (pH = 7.4): 3.5542657
• Log P: 3.5560887
• Molar Refractivity: 103.2873 cm^3
• Polarizability: 36.64422 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.94
• LOG S: -4.87
• Polar Surface Area: 50.68 Å^2
• Rotatable Bonds: 1