5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 736514
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: c1(C(=O)N2CCN(c3c(C)cccc3)CCC2)c[nH]c(=O)cc1
• Canonical SMILES: O=c1ccc(c[nH]1)C(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C18H21N3O2/c1-14-5-2-3-6-16(14)20-9-4-10-21(12-11-20)18(23)15-7-8-17(22)19-13-15/h2-3,5-8,13H,4,9-12H2,1H3,(H,19,22)
• InChIKey: AUTYPGZTNNEKOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 5-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.58715
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2772479
• LogD (pH = 7.4): 1.4018477
• Log P: 1.4039462
• Molar Refractivity: 92.1153 cm^3
• Polarizability: 33.96674 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.64
• LOG S: -2.02
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2