5-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-3-(2-methoxyethyl)-1,2,4-oxadiazole

• ChemBase ID: 861553
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: n1c(C2Cc3c(OC2)c(OC)ccc3)onc1CCOC
• Canonical SMILES: COCCc1noc(n1)C1COc2c(C1)cccc2OC
• InChI: InChI=1S/C15H18N2O4/c1-18-7-6-13-16-15(21-17-13)11-8-10-4-3-5-12(19-2)14(10)20-9-11/h3-5,11H,6-9H2,1-2H3
• InChIKey: BSVWDGFXALKASG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-3-(2-methoxyethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-3-(2-methoxyethyl)-1,2,4-oxadiazole
• Synonyms: 5-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-(2-methoxyethyl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1034806
• LogD (pH = 7.4): 2.1034808
• Log P: 2.1034808
• Molar Refractivity: 77.2292 cm^3
• Polarizability: 29.062145 Å^3
• Polar Surface Area: 66.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.58
• LOG S: -2.67
• Polar Surface Area: 66.61 Å^2
• Rotatable Bonds: 5