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

• ChemBase ID: 760431
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: n1c(noc1CNC(=O)C1Cc2c(OC1)cccc2)C(C)C
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1onc(n1)C(C)C
• InChI: InChI=1S/C16H19N3O3/c1-10(2)15-18-14(22-19-15)8-17-16(20)12-7-11-5-3-4-6-13(11)21-9-12/h3-6,10,12H,7-9H2,1-2H3,(H,17,20)
• InChIKey: FUMYISTZPSSMJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.402579
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4918394
• LogD (pH = 7.4): 2.4918354
• Log P: 2.4918394
• Molar Refractivity: 81.6181 cm^3
• Polarizability: 30.87169 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: 1.5
• LOG S: -2.68
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 4