4-[6-(morpholine-4-carbonyl)pyrazin-2-yl]-1,4-oxazepan-6-ol

• ChemBase ID: 482191
• Molecular Formular: C14H20N4O4
• Molecular Mass: 308.333
• Monoisotopic Mass: 308.14845514
• SMILES: c1(nc(N2CC(O)COCC2)cnc1)C(=O)N1CCOCC1
• Canonical SMILES: OC1COCCN(C1)c1cncc(n1)C(=O)N1CCOCC1
• InChI: InChI=1S/C14H20N4O4/c19-11-9-18(3-6-22-10-11)13-8-15-7-12(16-13)14(20)17-1-4-21-5-2-17/h7-8,11,19H,1-6,9-10H2
• InChIKey: HBNWDLWAOUZBKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-(morpholine-4-carbonyl)pyrazin-2-yl]-1,4-oxazepan-6-ol
• IUPAC Traditional name: 4-[6-(morpholine-4-carbonyl)pyrazin-2-yl]-1,4-oxazepan-6-ol
• Synonyms: 4-[6-(morpholin-4-ylcarbonyl)pyrazin-2-yl]-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.081254
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.1430916
• LogD (pH = 7.4): -1.1430908
• Log P: -1.1430907
• Molar Refractivity: 79.0976 cm^3
• Polarizability: 29.768526 Å^3
• Polar Surface Area: 88.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -2.32
• LOG S: -0.78
• Polar Surface Area: 88.02 Å^2
• Rotatable Bonds: 2