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

• ChemBase ID: 373391
• Molecular Formular: C18H16ClN3O2
• Molecular Mass: 341.79154
• Monoisotopic Mass: 341.09310445
• SMILES: n12c3c(nc1ccc(c2)C)CNC(=O)CC3c1c(cc(cc1)O)Cl
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(cc1Cl)O)n1c(n2)ccc(c1)C
• InChI: InChI=1S/C18H16ClN3O2/c1-10-2-5-16-21-15-8-20-17(24)7-13(18(15)22(16)9-10)12-4-3-11(23)6-14(12)19/h2-6,9,13,23H,7-8H2,1H3,(H,20,24)
• InChIKey: FXSMQWFJLGUCPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-(2-chloro-4-hydroxyphenyl)-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-(2-chloro-4-hydroxyphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• Synonyms: 5-(2-chloro-4-hydroxyphenyl)-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: 8.762094
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6358804
• LogD (pH = 7.4): 2.135768
• Log P: 2.1680703
• Molar Refractivity: 93.0213 cm^3
• Polarizability: 34.97417 Å^3
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.27
• LOG S: -3.05
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 1