6-methyl-4-(4-phenylazepane-1-carbonyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 658987
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: c1(C(=O)N2CCC(c3ccccc3)CCC2)cc(=O)[nH]c(c1)C
• Canonical SMILES: O=C(c1cc(C)[nH]c(=O)c1)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C19H22N2O2/c1-14-12-17(13-18(22)20-14)19(23)21-10-5-8-16(9-11-21)15-6-3-2-4-7-15/h2-4,6-7,12-13,16H,5,8-11H2,1H3,(H,20,22)
• InChIKey: OPFWJRKAZMJGLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-(4-phenylazepane-1-carbonyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-methyl-4-(4-phenylazepane-1-carbonyl)-1H-pyridin-2-one
• Synonyms: 6-methyl-4-[(4-phenylazepan-1-yl)carbonyl]pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.966891
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0101526
• LogD (pH = 7.4): 2.0100515
• Log P: 2.010156
• Molar Refractivity: 92.8658 cm^3
• Polarizability: 34.744324 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: 2.18
• LOG S: -3.33
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 2