1-benzyl-6-(pyridin-3-ylmethoxy)-4-(quinolin-5-ylmethyl)-1,4-diazepan-2-one

• ChemBase ID: 765180
• Molecular Formular: C28H28N4O2
• Molecular Mass: 452.54752
• Monoisotopic Mass: 452.22122616
• SMILES: N1(C(=O)CN(Cc2c3c(nccc3)ccc2)CC(C1)OCc1cnccc1)Cc1ccccc1
• Canonical SMILES: O=C1CN(CC(CN1Cc1ccccc1)OCc1cccnc1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C28H28N4O2/c33-28-20-31(17-24-10-4-12-27-26(24)11-6-14-30-27)18-25(34-21-23-9-5-13-29-15-23)19-32(28)16-22-7-2-1-3-8-22/h1-15,25H,16-21H2
• InChIKey: YGIZLQMXMVSLOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-6-(pyridin-3-ylmethoxy)-4-(quinolin-5-ylmethyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 1-benzyl-6-(pyridin-3-ylmethoxy)-4-(quinolin-5-ylmethyl)-1,4-diazepan-2-one
• Synonyms: 1-benzyl-6-(3-pyridinylmethoxy)-4-(5-quinolinylmethyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4526772
• LogD (pH = 7.4): 3.0200357
• Log P: 3.2632306
• Molar Refractivity: 132.0352 cm^3
• Polarizability: 52.69728 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.28
• LOG S: -2.67
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 7