1-benzyl-4-(2-phenylethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 500962
• Molecular Formular: C26H29N3O2
• Molecular Mass: 415.52736
• Monoisotopic Mass: 415.22597718
• SMILES: N1(C(=O)CN(CC(C1)OCc1ncccc1)CCc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C1CN(CCc2ccccc2)CC(CN1Cc1ccccc1)OCc1ccccn1
• InChI: InChI=1S/C26H29N3O2/c30-26-20-28(16-14-22-9-3-1-4-10-22)18-25(31-21-24-13-7-8-15-27-24)19-29(26)17-23-11-5-2-6-12-23/h1-13,15,25H,14,16-21H2
• InChIKey: XEOTXAIJHORAJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(2-phenylethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 1-benzyl-4-(2-phenylethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 1-benzyl-4-(2-phenylethyl)-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7549098
• LogD (pH = 7.4): 3.2575436
• Log P: 3.475709
• Molar Refractivity: 122.3467 cm^3
• Polarizability: 47.82726 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.75
• LOG S: -2.73
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 8