14-(3,5-dichloro-4-methylphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase ID: 371435
• Molecular Formular: C19H17Cl2N3O
• Molecular Mass: 374.26378
• Monoisotopic Mass: 373.07486754
• SMILES: n12c3c(nc1ccc(c2)C)CNC(=O)CC3c1cc(c(c(c1)Cl)C)Cl
• Canonical SMILES: O=C1NCc2c(C(C1)c1cc(Cl)c(c(c1)Cl)C)n1c(n2)ccc(c1)C
• InChI: InChI=1S/C19H17Cl2N3O/c1-10-3-4-17-23-16-8-22-18(25)7-13(19(16)24(17)9-10)12-5-14(20)11(2)15(21)6-12/h3-6,9,13H,7-8H2,1-2H3,(H,22,25)
• InChIKey: GHFJGDKYWZUAJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.8030615
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0568194
• LogD (pH = 7.4): 3.5751426
• Log P: 3.5891016
• Molar Refractivity: 100.8864 cm^3
• Polarizability: 37.998447 Å^3
• Polar Surface Area: 46.4 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: 3.85
• LOG S: -5.22
• Polar Surface Area: 46.4 Å^2
• Rotatable Bonds: 1