6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one

• ChemBase ID: 480406
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: c12c(nc3n1CCCC3)C(c1cc3c(OCCO3)cc1)CC(=O)N2
• Canonical SMILES: O=C1CC(c2ccc3c(c2)OCCO3)c2c(N1)n1CCCCc1n2
• InChI: InChI=1S/C18H19N3O3/c22-16-10-12(11-4-5-13-14(9-11)24-8-7-23-13)17-18(20-16)21-6-2-1-3-15(21)19-17/h4-5,9,12H,1-3,6-8,10H2,(H,20,22)
• InChIKey: KBOKBNJDXRZOEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2(7),8-dien-4-one
• IUPAC Traditional name: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2(7),8-dien-4-one
• Synonyms: 4-(2,3-dihydro-1,4-benzodioxin-6-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: 13.5157995
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1333159
• LogD (pH = 7.4): 1.5597347
• Log P: 1.569591
• Molar Refractivity: 88.4308 cm^3
• Polarizability: 33.540497 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.58
• LOG S: -2.92
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 1