3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-6-phenylpyridazine

• ChemBase ID: 323477
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: n1nc(Oc2c(ccc(c2)CN2CCCC2)OC)ccc1c1ccccc1
• Canonical SMILES: COc1ccc(cc1Oc1ccc(nn1)c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C22H23N3O2/c1-26-20-11-9-17(16-25-13-5-6-14-25)15-21(20)27-22-12-10-19(23-24-22)18-7-3-2-4-8-18/h2-4,7-12,15H,5-6,13-14,16H2,1H3
• InChIKey: MUDKAUJVYWTNPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-6-phenylpyridazine
• IUPAC Traditional name: 3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-6-phenylpyridazine
• Synonyms: 3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-6-phenylpyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3459307
• LogD (pH = 7.4): 3.1155558
• Log P: 4.093147
• Molar Refractivity: 107.6298 cm^3
• Polarizability: 42.388897 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.46
• LOG S: -2.93
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 6