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

• ChemBase ID: 498678
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: N1(C(=O)CN(Cc2cocc2)CC(C1)OCc1ncccc1)Cc1ccccc1
• Canonical SMILES: O=C1CN(Cc2cocc2)CC(CN1Cc1ccccc1)OCc1ccccn1
• InChI: InChI=1S/C23H25N3O3/c27-23-16-25(12-20-9-11-28-17-20)14-22(29-18-21-8-4-5-10-24-21)15-26(23)13-19-6-2-1-3-7-19/h1-11,17,22H,12-16,18H2
• InChIKey: BMKPDRFRNYWASD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4710581
• LogD (pH = 7.4): 2.2950294
• Log P: 2.3272932
• Molar Refractivity: 110.1051 cm^3
• Polarizability: 42.90261 Å^3
• Polar Surface Area: 58.81 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: 3.57
• LOG S: -1.38
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 7