1-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

• ChemBase ID: 859556
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: n1c(noc1C)CN1CCN(C(=O)C2Cc3c(OC2)ccc(c3)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)N1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C19H24N4O4/c1-13-20-18(21-27-13)11-22-5-7-23(8-6-22)19(24)15-9-14-10-16(25-2)3-4-17(14)26-12-15/h3-4,10,15H,5-9,11-12H2,1-2H3
• InChIKey: XDFGKDILGDCHMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• IUPAC Traditional name: 1-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• Synonyms: 1-[(6-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1492944
• LogD (pH = 7.4): 1.1727452
• Log P: 1.1730525
• Molar Refractivity: 99.8267 cm^3
• Polarizability: 37.891506 Å^3
• Polar Surface Area: 80.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.6
• LOG S: -3.28
• Polar Surface Area: 80.93 Å^2
• Rotatable Bonds: 4