N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 785359
• Molecular Formular: C17H17N3O2
• Molecular Mass: 295.33578
• Monoisotopic Mass: 295.1320768
• SMILES: n1c2[nH]ccc2ccc1NCc1cc2c(OCCCO2)cc1
• Canonical SMILES: C1COc2c(OC1)ccc(c2)CNc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C17H17N3O2/c1-8-21-14-4-2-12(10-15(14)22-9-1)11-19-16-5-3-13-6-7-18-17(13)20-16/h2-7,10H,1,8-9,11H2,(H2,18,19,20)
• InChIKey: ZBZOWRUGKZYZHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.505485
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9396822
• LogD (pH = 7.4): 2.566396
• Log P: 2.5865984
• Molar Refractivity: 85.8829 cm^3
• Polarizability: 32.69094 Å^3
• Polar Surface Area: 59.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.93
• LOG S: -3.86
• Polar Surface Area: 59.17 Å^2
• Rotatable Bonds: 3