1-{4-[(4-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase ID: 734738
• Molecular Formular: C25H35N3O3
• Molecular Mass: 425.5637
• Monoisotopic Mass: 425.267842
• SMILES: N1(C(=O)C)CCN(Cc2ccc(OCC(CN(Cc3ccccc3)C)O)cc2)CCC1
• Canonical SMILES: OC(CN(Cc1ccccc1)C)COc1ccc(cc1)CN1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C25H35N3O3/c1-21(29)28-14-6-13-27(15-16-28)18-23-9-11-25(12-10-23)31-20-24(30)19-26(2)17-22-7-4-3-5-8-22/h3-5,7-12,24,30H,6,13-20H2,1-2H3
• InChIKey: ZMCRNBMCDJRSPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(4-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]-1,4-diazepan-1-yl}ethanone
• Synonyms: 1-{4-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenoxy}-3-[benzyl(methyl)amino]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079033
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1747537
• LogD (pH = 7.4): 0.29288313
• Log P: 2.0037277
• Molar Refractivity: 124.8448 cm^3
• Polarizability: 48.692005 Å^3
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.24
• LOG S: -1.5
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 9