3-[2-(furan-2-yl)azepane-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase ID: 441193
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: c1(C(=O)N2C(c3occc3)CCCCC2)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(c(=O)[nH]1)C(=O)N1CCCCCC1c1ccco1)C
• InChI: InChI=1S/C19H24N2O3/c1-13(2)15-10-9-14(18(22)20-15)19(23)21-11-5-3-4-7-16(21)17-8-6-12-24-17/h6,8-10,12-13,16H,3-5,7,11H2,1-2H3,(H,20,22)
• InChIKey: UBJPIOADCRAHBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(furan-2-yl)azepane-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[2-(furan-2-yl)azepane-1-carbonyl]-6-isopropyl-1H-pyridin-2-one
• Synonyms: 3-{[2-(2-furyl)azepan-1-yl]carbonyl}-6-isopropylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.693516
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.473501
• LogD (pH = 7.4): 2.4733083
• Log P: 2.473504
• Molar Refractivity: 93.9666 cm^3
• Polarizability: 35.295914 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.29
• LOG S: -3.55
• Polar Surface Area: 66.31 Å^2
• Rotatable Bonds: 3