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

• ChemBase ID: 547288
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: n1c(onc1CCNC(=O)C1Cc2c(OC1)cccc2)C1CCC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCc1noc(n1)C1CCC1
• InChI: InChI=1S/C18H21N3O3/c22-17(14-10-13-4-1-2-7-15(13)23-11-14)19-9-8-16-20-18(24-21-16)12-5-3-6-12/h1-2,4,7,12,14H,3,5-6,8-11H2,(H,19,22)
• InChIKey: GQILLWIOEPDNAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.923053
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6324246
• LogD (pH = 7.4): 2.6324246
• Log P: 2.6324246
• Molar Refractivity: 89.1163 cm^3
• Polarizability: 33.822624 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.72
• LOG S: -3.06
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 5