5-ethyl-4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methylpyrimidine

• ChemBase ID: 318652
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: n1c(c(cnc1C)CC)CC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: CCc1cnc(nc1CC1COc2c(C1)cccc2OC)C
• InChI: InChI=1S/C18H22N2O2/c1-4-14-10-19-12(2)20-16(14)9-13-8-15-6-5-7-17(21-3)18(15)22-11-13/h5-7,10,13H,4,8-9,11H2,1-3H3
• InChIKey: UMEXHCSNDXWPHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methylpyrimidine
• IUPAC Traditional name: 5-ethyl-4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methylpyrimidine
• Synonyms: 5-ethyl-4-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-methylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4210706
• LogD (pH = 7.4): 3.4226458
• Log P: 3.422666
• Molar Refractivity: 86.5697 cm^3
• Polarizability: 33.18012 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.32
• LOG S: -4.21
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 4