N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 609137
• Molecular Formular: C18H17N5O3
• Molecular Mass: 351.35928
• Monoisotopic Mass: 351.13313943
• SMILES: c1(nc(on1)CNC(=O)C1Cc2c(OCC1)cccc2)c1ncccn1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C18H17N5O3/c24-18(13-6-9-25-14-5-2-1-4-12(14)10-13)21-11-15-22-17(23-26-15)16-19-7-3-8-20-16/h1-5,7-8,13H,6,9-11H2,(H,21,24)
• InChIKey: OEMWWYUUNVSMAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444356
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1967018
• LogD (pH = 7.4): 2.1966984
• Log P: 2.196702
• Molar Refractivity: 114.8976 cm^3
• Polarizability: 35.13024 Å^3
• Polar Surface Area: 103.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.32
• LOG S: -2.89
• Polar Surface Area: 103.03 Å^2
• Rotatable Bonds: 4