6-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one

• ChemBase ID: 487127
• Molecular Formular: C18H19N3O4
• Molecular Mass: 341.36116
• Monoisotopic Mass: 341.1375561
• SMILES: c12c(nc3n1CCCC3)C(c1cc3c(c(c1)OC)OCO3)CC(=O)N2
• Canonical SMILES: COc1cc(cc2c1OCO2)C1CC(=O)Nc2c1nc1n2CCCC1
• InChI: InChI=1S/C18H19N3O4/c1-23-12-6-10(7-13-17(12)25-9-24-13)11-8-15(22)20-18-16(11)19-14-4-2-3-5-21(14)18/h6-7,11H,2-5,8-9H2,1H3,(H,20,22)
• InChIKey: XDXLGSRBNDNBES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2(7),8-dien-4-one
• IUPAC Traditional name: 6-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2(7),8-dien-4-one
• Synonyms: 4-(7-methoxy-1,3-benzodioxol-5-yl)-3,4,6,7,8,9-hexahydropyrido[3',2':4,5]imidazo[1,2-a]pyridin-2(1H)-one (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.515786
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0857633
• LogD (pH = 7.4): 1.5121651
• Log P: 1.5220207
• Molar Refractivity: 89.7035 cm^3
• Polarizability: 34.24759 Å^3
• Polar Surface Area: 74.61 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: 1.94
• LOG S: -3.35
• Polar Surface Area: 74.61 Å^2
• Rotatable Bonds: 2