6-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 643978
• Molecular Formular: C18H18N2O3
• Molecular Mass: 310.34712
• Monoisotopic Mass: 310.13174245
• SMILES: N1(C(=O)c2c(C1)nccc2)C(c1cc2c(OCCCO2)cc1)C
• Canonical SMILES: CC(N1Cc2c(C1=O)cccn2)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C18H18N2O3/c1-12(20-11-15-14(18(20)21)4-2-7-19-15)13-5-6-16-17(10-13)23-9-3-8-22-16/h2,4-7,10,12H,3,8-9,11H2,1H3
• InChIKey: CFBGUNSZQKKDLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC Traditional name: 6-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• Synonyms: 6-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.956987
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5998226
• LogD (pH = 7.4): 1.600398
• Log P: 1.6004055
• Molar Refractivity: 85.6595 cm^3
• Polarizability: 32.80221 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.98
• LOG S: -3.16
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 2