2-{2-[4-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-1,2,3-triazol-1-yl]propyl}-3-methylpyridine

• ChemBase ID: 582989
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: c1(nnn(c1)C(Cc1ncccc1C)C)c1c(cc2c(c1)OCCCO2)OC
• Canonical SMILES: COc1cc2OCCCOc2cc1c1nnn(c1)C(Cc1ncccc1C)C
• InChI: InChI=1S/C21H24N4O3/c1-14-6-4-7-22-17(14)10-15(2)25-13-18(23-24-25)16-11-20-21(12-19(16)26-3)28-9-5-8-27-20/h4,6-7,11-13,15H,5,8-10H2,1-3H3
• InChIKey: LNKUVJVVMUMSPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-1,2,3-triazol-1-yl]propyl}-3-methylpyridine
• IUPAC Traditional name: 2-{2-[4-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,3-triazol-1-yl]propyl}-3-methylpyridine
• Synonyms: 2-{2-[4-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-1,2,3-triazol-1-yl]propyl}-3-methylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8040614
• LogD (pH = 7.4): 3.2146394
• Log P: 3.2240086
• Molar Refractivity: 116.4615 cm^3
• Polarizability: 41.707794 Å^3
• Polar Surface Area: 71.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.28
• LOG S: -2.62
• Polar Surface Area: 71.29 Å^2
• Rotatable Bonds: 5