14-(1H-indol-4-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase ID: 487810
• Molecular Formular: C19H16N4O
• Molecular Mass: 316.35654
• Monoisotopic Mass: 316.13241115
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1cccc3c1cc[nH]3)n1c(n2)cccc1
• InChI: InChI=1S/C19H16N4O/c24-18-10-14(12-4-3-5-15-13(12)7-8-20-15)19-16(11-21-18)22-17-6-1-2-9-23(17)19/h1-9,14,20H,10-11H2,(H,21,24)
• InChIKey: UOYNCLVNMPLCPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-(1H-indol-4-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC Traditional name: 14-(1H-indol-4-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• Synonyms: 5-(1H-indol-4-yl)-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.214737
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0969735
• LogD (pH = 7.4): 1.4457798
• Log P: 1.4529315
• Molar Refractivity: 92.2809 cm^3
• Polarizability: 35.93477 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.42
• LOG S: -3.83
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 1