3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(pyrrolidin-1-yl)pyridazine

• ChemBase ID: 329299
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: n1nc(c2cc3c(OCCO3)cc2)ccc1N1CCCC1
• Canonical SMILES: C1CCN(C1)c1ccc(nn1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H17N3O2/c1-2-8-19(7-1)16-6-4-13(17-18-16)12-3-5-14-15(11-12)21-10-9-20-14/h3-6,11H,1-2,7-10H2
• InChIKey: CHHJMOIRNQTKTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(pyrrolidin-1-yl)pyridazine
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(pyrrolidin-1-yl)pyridazine
• Synonyms: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-pyrrolidin-1-ylpyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4245157
• LogD (pH = 7.4): 2.430237
• Log P: 2.4303105
• Molar Refractivity: 81.7691 cm^3
• Polarizability: 31.573545 Å^3
• Polar Surface Area: 47.48 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: 1.7
• LOG S: -2.72
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 2