1-benzyl-4-(3-chloro-4-fluorobenzoyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 313529
• Molecular Formular: C25H23ClFN3O3
• Molecular Mass: 467.9198232
• Monoisotopic Mass: 467.14119751
• SMILES: N1(C(=O)c2cc(c(cc2)F)Cl)CC(=O)N(CC(C1)OCc1ncccc1)Cc1ccccc1
• Canonical SMILES: O=C1CN(CC(CN1Cc1ccccc1)OCc1ccccn1)C(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C25H23ClFN3O3/c26-22-12-19(9-10-23(22)27)25(32)30-15-21(33-17-20-8-4-5-11-28-20)14-29(24(31)16-30)13-18-6-2-1-3-7-18/h1-12,21H,13-17H2
• InChIKey: YCORUAMIYQTVDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.388613
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2822511
• LogD (pH = 7.4): 3.2902865
• Log P: 3.29039
• Molar Refractivity: 122.942 cm^3
• Polarizability: 47.103462 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.45
• LOG S: -4.29
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6