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

• ChemBase ID: 403753
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: n1c2[nH]ccc2ccc1NC(c1cc2c(OCCCO2)cc1)C
• Canonical SMILES: CC(c1ccc2c(c1)OCCCO2)Nc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C18H19N3O2/c1-12(20-17-6-4-13-7-8-19-18(13)21-17)14-3-5-15-16(11-14)23-10-2-9-22-15/h3-8,11-12H,2,9-10H2,1H3,(H2,19,20,21)
• InChIKey: QQWWZXQXMWZIHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.504702
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.376113
• LogD (pH = 7.4): 2.9842196
• Log P: 3.0031736
• Molar Refractivity: 90.3017 cm^3
• Polarizability: 34.533546 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: 3.28
• LOG S: -4.26
• Polar Surface Area: 59.17 Å^2
• Rotatable Bonds: 3