N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-5-ethyl-1,3,4-oxadiazol-2-amine

• ChemBase ID: 636391
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: o1c(nnc1CC)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: CCc1nnc(o1)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C14H17N3O2/c1-2-13-16-17-14(19-13)15-9-11-8-7-10-5-3-4-6-12(10)18-11/h3-6,11H,2,7-9H2,1H3,(H,15,17)/t11-/m1/s1
• InChIKey: BCWADRILHMOWMG-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-5-ethyl-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-5-ethyl-1,3,4-oxadiazol-2-amine
• Synonyms: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-5-ethyl-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.786758
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.123585
• LogD (pH = 7.4): 2.1234188
• Log P: 2.123588
• Molar Refractivity: 73.8513 cm^3
• Polarizability: 27.027882 Å^3
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.54
• LOG S: -3.49
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 4