1-{2-oxo-2-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 654336
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: n1(c(=O)cccc1)CC(=O)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: O=C(N1CCCN(CC1)CCCc1ccccc1)Cn1ccccc1=O
• InChI: InChI=1S/C21H27N3O2/c25-20-11-4-5-14-24(20)18-21(26)23-15-7-13-22(16-17-23)12-6-10-19-8-2-1-3-9-19/h1-5,8-9,11,14H,6-7,10,12-13,15-18H2
• InChIKey: ZYIXWIVGWBBGTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-oxo-2-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{2-oxo-2-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethyl}pyridin-2-one
• Synonyms: 1-{2-oxo-2-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.28217
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1946254
• LogD (pH = 7.4): 0.54660803
• Log P: 1.723713
• Molar Refractivity: 105.5263 cm^3
• Polarizability: 39.880478 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.27
• LOG S: -3.72
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 6