1-benzyl-4-[(2,6-difluorophenyl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 764171
• Molecular Formular: C25H25F2N3O2
• Molecular Mass: 437.4817064
• Monoisotopic Mass: 437.1914835
• SMILES: N1(C(=O)CN(Cc2c(F)cccc2F)CC(C1)OCc1ncccc1)Cc1ccccc1
• Canonical SMILES: O=C1CN(CC(CN1Cc1ccccc1)OCc1ccccn1)Cc1c(F)cccc1F
• InChI: InChI=1S/C25H25F2N3O2/c26-23-10-6-11-24(27)22(23)16-29-14-21(32-18-20-9-4-5-12-28-20)15-30(25(31)17-29)13-19-7-2-1-3-8-19/h1-12,21H,13-18H2
• InChIKey: NBAHOOSFYFOKNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-[(2,6-difluorophenyl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 1-benzyl-4-[(2,6-difluorophenyl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 1-benzyl-4-(2,6-difluorobenzyl)-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2349298
• LogD (pH = 7.4): 3.4685595
• Log P: 3.4724517
• Molar Refractivity: 118.0245 cm^3
• Polarizability: 45.362465 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.68
• LOG S: -2.42
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7