4-[2-(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)-2-oxoethyl]-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase ID: 510549
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N1CCN(C(=O)C2CCC2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)C1CCC1)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C19H24N4O4/c24-16(12-23-17(25)13-27-15-6-2-7-20-18(15)23)21-8-3-9-22(11-10-21)19(26)14-4-1-5-14/h2,6-7,14H,1,3-5,8-13H2
• InChIKey: MGVYZJSIDPOBQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)-2-oxoethyl]-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC Traditional name: 4-[2-(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)-2-oxoethyl]-2H-pyrido[3,2-b][1,4]oxazin-3-one
• Synonyms: 4-{2-[4-(cyclobutylcarbonyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• Polarizability: 37.39806 Å^3
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.21097
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.528065
• LogD (pH = 7.4): -0.5278068
• Log P: -0.52780354
• Molar Refractivity: 96.9847 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0
• Log P: 0.0
• LOG S: -3.23