1-({4-[methyl(phenyl)amino]phenyl}methyl)-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one

• ChemBase ID: 685145
• Molecular Formular: C25H28N4O
• Molecular Mass: 400.51602
• Monoisotopic Mass: 400.22631154
• SMILES: N1(C(=O)CCN(Cc2ccc(N(c3ccccc3)C)cc2)CC1)Cc1ccncc1
• Canonical SMILES: CN(c1ccccc1)c1ccc(cc1)CN1CCC(=O)N(CC1)Cc1ccncc1
• InChI: InChI=1S/C25H28N4O/c1-27(23-5-3-2-4-6-23)24-9-7-21(8-10-24)19-28-16-13-25(30)29(18-17-28)20-22-11-14-26-15-12-22/h2-12,14-15H,13,16-20H2,1H3
• InChIKey: MVFJHSCBOWFFLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-[methyl(phenyl)amino]phenyl}methyl)-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-({4-[methyl(phenyl)amino]phenyl}methyl)-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one
• Synonyms: 1-{4-[methyl(phenyl)amino]benzyl}-4-(4-pyridinylmethyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.027722
• LogD (pH = 7.4): 2.8058226
• Log P: 3.2689257
• Molar Refractivity: 120.8699 cm^3
• Polarizability: 46.51462 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.9
• LOG S: -3.24
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 6