3-[2-(3-fluorophenyl)azepane-1-carbonyl]-5,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 518612
• Molecular Formular: C20H23FN2O2
• Molecular Mass: 342.4072232
• Monoisotopic Mass: 342.17435621
• SMILES: c1(C(=O)N2C(c3cc(F)ccc3)CCCCC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: Fc1cccc(c1)C1CCCCCN1C(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C20H23FN2O2/c1-13-11-17(19(24)22-14(13)2)20(25)23-10-5-3-4-9-18(23)15-7-6-8-16(21)12-15/h6-8,11-12,18H,3-5,9-10H2,1-2H3,(H,22,24)
• InChIKey: NKJLXPZOEZJKBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3-fluorophenyl)azepane-1-carbonyl]-5,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[2-(3-fluorophenyl)azepane-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one
• Synonyms: 3-{[2-(3-fluorophenyl)-1-azepanyl]carbonyl}-5,6-dimethyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.002455
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.911823
• LogD (pH = 7.4): 2.9117293
• Log P: 2.9118254
• Molar Refractivity: 97.0785 cm^3
• Polarizability: 36.24405 Å^3
• Polar Surface Area: 49.41 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: 2.89
• LOG S: -4.16
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 2