4-benzyl-1-(2-oxo-2H-chromene-3-carbonyl)-1,4-diazepan-5-one

• ChemBase ID: 412166
• Molecular Formular: C22H20N2O4
• Molecular Mass: 376.4052
• Monoisotopic Mass: 376.14230713
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)N1CCC(=O)N(Cc2ccccc2)CC1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1)C(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C22H20N2O4/c25-20-10-11-23(12-13-24(20)15-16-6-2-1-3-7-16)21(26)18-14-17-8-4-5-9-19(17)28-22(18)27/h1-9,14H,10-13,15H2
• InChIKey: JYCYNHBEKWUIAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1-(2-oxo-2H-chromene-3-carbonyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-1-(2-oxochromene-3-carbonyl)-1,4-diazepan-5-one
• Synonyms: 4-benzyl-1-[(2-oxo-2H-chromen-3-yl)carbonyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9193659
• LogD (pH = 7.4): 1.919366
• Log P: 1.919366
• Molar Refractivity: 104.2817 cm^3
• Polarizability: 39.873863 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.91
• LOG S: -2.29
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 3