5-methoxy-2-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-4H-pyran-4-one

• ChemBase ID: 645048
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: c1(cc(=O)c(co1)OC)C(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C18H21N3O4/c1-13-11-19-5-4-14(13)20-6-3-7-21(9-8-20)18(23)16-10-15(22)17(24-2)12-25-16/h4-5,10-12H,3,6-9H2,1-2H3
• InChIKey: FUXPRGVARMHQCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-4H-pyran-4-one
• IUPAC Traditional name: 5-methoxy-2-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]pyran-4-one
• Synonyms: 5-methoxy-2-{[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}-4H-pyran-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.16529883
• LogD (pH = 7.4): -0.105100036
• Log P: 0.8191671
• Molar Refractivity: 95.8733 cm^3
• Polarizability: 35.193417 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.1
• LOG S: -2.93
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 3