N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 494933
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: n1c(noc1CNC(=O)C1Cc2c(OC1)cccc2)C1CCCCC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C19H23N3O3/c23-19(15-10-14-8-4-5-9-16(14)24-12-15)20-11-17-21-18(22-25-17)13-6-2-1-3-7-13/h4-5,8-9,13,15H,1-3,6-7,10-12H2,(H,20,23)
• InChIKey: UCKXMASOVRHHIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.531719
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2821226
• LogD (pH = 7.4): 3.2821198
• Log P: 3.2821226
• Molar Refractivity: 93.6189 cm^3
• Polarizability: 35.65646 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: 2.68
• LOG S: -3.98
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 4