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

• ChemBase ID: 472939
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: n1c(noc1CNC(=O)C1Cc2c(OCC1)cccc2)C1CCCCC1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C20H25N3O3/c24-20(16-10-11-25-17-9-5-4-8-15(17)12-16)21-13-18-22-19(23-26-18)14-6-2-1-3-7-14/h4-5,8-9,14,16H,1-3,6-7,10-13H2,(H,21,24)
• InChIKey: DIOPNCHSRXOYGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.646819
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5564222
• LogD (pH = 7.4): 3.55642
• Log P: 3.5564222
• Molar Refractivity: 98.3739 cm^3
• Polarizability: 37.49255 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.08
• LOG S: -4.42
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 4