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

• ChemBase ID: 665287
• Molecular Formular: C18H15Cl2N3O
• Molecular Mass: 360.2372
• Monoisotopic Mass: 359.05921748
• SMILES: n12c3c(nc1cc(cc2)C)CNC(=O)CC3c1cc(cc(c1)Cl)Cl
• Canonical SMILES: O=C1NCc2c(C(C1)c1cc(Cl)cc(c1)Cl)n1c(n2)cc(cc1)C
• InChI: InChI=1S/C18H15Cl2N3O/c1-10-2-3-23-16(4-10)22-15-9-21-17(24)8-14(18(15)23)11-5-12(19)7-13(20)6-11/h2-7,14H,8-9H2,1H3,(H,21,24)
• InChIKey: UKODJRNRTBIZSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.703225
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7036831
• LogD (pH = 7.4): 3.0680108
• Log P: 3.0756803
• Molar Refractivity: 95.8452 cm^3
• Polarizability: 36.241295 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: 3.12
• LOG S: -4.49
• Polar Surface Area: 46.4 Å^2
• Rotatable Bonds: 1