2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-1-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase ID: 420269
• Molecular Formular: C26H29F2N5O2
• Molecular Mass: 481.5375664
• Monoisotopic Mass: 481.22893163
• SMILES: n1c(N(Cc2ccc(F)cc2)C)ccc(n1)OCC(=O)N1CCN(Cc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN(c1ccc(nn1)OCC(=O)N1CCCN(CC1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C26H29F2N5O2/c1-31(17-20-6-8-22(27)9-7-20)24-10-11-25(30-29-24)35-19-26(34)33-13-3-12-32(14-15-33)18-21-4-2-5-23(28)16-21/h2,4-11,16H,3,12-15,17-19H2,1H3
• InChIKey: DACSCXUWSBVZNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-1-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC Traditional name: 2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-1-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}ethanone
• Synonyms: N-(4-fluorobenzyl)-6-{2-[4-(3-fluorobenzyl)-1,4-diazepan-1-yl]-2-oxoethoxy}-N-methyl-3-pyridazinamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 4.26
• LOG S: -4.43
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 0

JChem

• Molar Refractivity: 133.5569 cm^3
• Polarizability: 49.31711 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 16.51289
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.9405061
• LogD (pH = 7.4): 3.4494085
• Log P: 3.6749134