1-{imidazo[1,2-a]pyridine-2-carbonyl}-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one

• ChemBase ID: 780904
• Molecular Formular: C24H22N4O2
• Molecular Mass: 398.45708
• Monoisotopic Mass: 398.17427596
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1CCC(=O)N(Cc2cc3c(cc2)cccc3)CC1
• Canonical SMILES: O=C(c1nc2n(c1)cccc2)N1CCC(=O)N(CC1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H22N4O2/c29-23-10-12-26(24(30)21-17-27-11-4-3-7-22(27)25-21)13-14-28(23)16-18-8-9-19-5-1-2-6-20(19)15-18/h1-9,11,15,17H,10,12-14,16H2
• InChIKey: WACNZODEMSMBGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{imidazo[1,2-a]pyridine-2-carbonyl}-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-{imidazo[1,2-a]pyridine-2-carbonyl}-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one
• Synonyms: 1-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-4-(2-naphthylmethyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.336736
• LogD (pH = 7.4): 2.3411658
• Log P: 2.3412228
• Molar Refractivity: 115.9296 cm^3
• Polarizability: 44.75573 Å^3
• Polar Surface Area: 57.92 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: 2.91
• LOG S: -3.79
• Polar Surface Area: 57.92 Å^2
• Rotatable Bonds: 3