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

• ChemBase ID: 313273
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: n1c(noc1CCNC(=O)C1Cc2c(OC1)cccc2)Cc1ccccc1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H21N3O3/c25-21(17-13-16-8-4-5-9-18(16)26-14-17)22-11-10-20-23-19(24-27-20)12-15-6-2-1-3-7-15/h1-9,17H,10-14H2,(H,22,25)
• InChIKey: IUHCNQKRADDERH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.951353
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3031056
• LogD (pH = 7.4): 3.3031056
• Log P: 3.3031056
• Molar Refractivity: 101.838 cm^3
• Polarizability: 38.59299 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.57
• LOG S: -4.04
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6