4-[4-benzyl-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 409252
• Molecular Formular: C28H28N4O4
• Molecular Mass: 484.54632
• Monoisotopic Mass: 484.2110554
• SMILES: N1(C(=O)C2c3c(NC(=O)C2)cccc3)CC(=O)N(CC(C1)OCc1ncccc1)Cc1ccccc1
• Canonical SMILES: O=C1Nc2ccccc2C(C1)C(=O)N1CC(OCc2ccccn2)CN(C(=O)C1)Cc1ccccc1
• InChI: InChI=1S/C28H28N4O4/c33-26-14-24(23-11-4-5-12-25(23)30-26)28(35)32-17-22(36-19-21-10-6-7-13-29-21)16-31(27(34)18-32)15-20-8-2-1-3-9-20/h1-13,22,24H,14-19H2,(H,30,33)
• InChIKey: VSSCIXSBOLMOGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-benzyl-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 4-[4-benzyl-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 4-{[4-benzyl-3-oxo-6-(2-pyridinylmethoxy)-1,4-diazepan-1-yl]carbonyl}-3,4-dihydro-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.710608
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6440392
• LogD (pH = 7.4): 1.6520743
• Log P: 1.652178
• Molar Refractivity: 135.0324 cm^3
• Polarizability: 51.72068 Å^3
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.73
• LOG S: -4.18
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 6