N-[(6-hydroxypyrimidin-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 478127
• Molecular Formular: C16H17N3O3
• Molecular Mass: 299.32448
• Monoisotopic Mass: 299.12699142
• SMILES: C(=O)(NCc1cc(ncn1)O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1ncnc(c1)O
• InChI: InChI=1S/C16H17N3O3/c20-15-8-13(18-10-19-15)9-17-16(21)12-5-6-22-14-4-2-1-3-11(14)7-12/h1-4,8,10,12H,5-7,9H2,(H,17,21)(H,18,19,20)
• InChIKey: PMLKGBIJMLZHEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-hydroxypyrimidin-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-[(6-hydroxypyrimidin-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-[(6-hydroxypyrimidin-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.677508
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5574034
• LogD (pH = 7.4): 1.5573826
• Log P: 1.5574052
• Molar Refractivity: 81.0407 cm^3
• Polarizability: 30.96115 Å^3
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.23
• LOG S: -2.5
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 3