14-(6-methoxy-2H-1,3-benzodioxol-5-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase ID: 472754
• Molecular Formular: C19H17N3O4
• Molecular Mass: 351.35598
• Monoisotopic Mass: 351.12190604
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1c(cc2c(c1)OCO2)OC
• Canonical SMILES: COc1cc2OCOc2cc1C1CC(=O)NCc2c1n1ccccc1n2
• InChI: InChI=1S/C19H17N3O4/c1-24-14-8-16-15(25-10-26-16)6-11(14)12-7-18(23)20-9-13-19(12)22-5-3-2-4-17(22)21-13/h2-6,8,12H,7,9-10H2,1H3,(H,20,23)
• InChIKey: NZYWNRQCVSIXIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-(6-methoxy-2H-1,3-benzodioxol-5-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC Traditional name: 14-(6-methoxy-2H-1,3-benzodioxol-5-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• Synonyms: 5-(6-methoxy-1,3-benzodioxol-5-yl)-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5038805
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4641599
• LogD (pH = 7.4): 0.81258917
• Log P: 0.8197317
• Molar Refractivity: 93.4245 cm^3
• Polarizability: 35.731956 Å^3
• Polar Surface Area: 74.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.58
• LOG S: -2.26
• Polar Surface Area: 74.09 Å^2
• Rotatable Bonds: 2