3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 519841
• Molecular Formular: C15H17N3O4
• Molecular Mass: 303.31318
• Monoisotopic Mass: 303.12190604
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C15H17N3O4/c19-9-11-8-17(5-6-22-10-11)14(20)12-7-16-13-3-1-2-4-18(13)15(12)21/h1-4,7,11,19H,5-6,8-10H2
• InChIKey: XZVZOUZPVSMQOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 3-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.357725
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0890983
• LogD (pH = 7.4): -1.0890977
• Log P: -1.0890977
• Molar Refractivity: 80.5432 cm^3
• Polarizability: 29.977459 Å^3
• Polar Surface Area: 82.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.77
• LOG S: -1.21
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 2