1-[2-(4-phenylphenyl)acetyl]-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one

• ChemBase ID: 714003
• Molecular Formular: C25H25N3O2
• Molecular Mass: 399.4849
• Monoisotopic Mass: 399.19467706
• SMILES: N1(C(=O)CCN(C(=O)Cc2ccc(c3ccccc3)cc2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCC(=O)N(CC1)Cc1cccnc1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H25N3O2/c29-24-12-14-27(15-16-28(24)19-21-5-4-13-26-18-21)25(30)17-20-8-10-23(11-9-20)22-6-2-1-3-7-22/h1-11,13,18H,12,14-17,19H2
• InChIKey: AXWTUJDWIUDPFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-phenylphenyl)acetyl]-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[2-(4-phenylphenyl)acetyl]-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
• Synonyms: 1-(4-biphenylylacetyl)-4-(3-pyridinylmethyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5170364
• LogD (pH = 7.4): 2.5883007
• Log P: 2.5893104
• Molar Refractivity: 117.0037 cm^3
• Polarizability: 46.41586 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.86
• LOG S: -3.19
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5