3-[(3,4-dimethoxypyridin-2-yl)methyl]-4,5-dimethyl-2,3-dihydro-1,3-oxazol-2-one

• ChemBase ID: 774206
• Molecular Formular: C13H16N2O4
• Molecular Mass: 264.27714
• Monoisotopic Mass: 264.111007
• SMILES: n1(c(=O)oc(c1C)C)Cc1c(c(ccn1)OC)OC
• Canonical SMILES: COc1c(OC)ccnc1Cn1c(=O)oc(c1C)C
• InChI: InChI=1S/C13H16N2O4/c1-8-9(2)19-13(16)15(8)7-10-12(18-4)11(17-3)5-6-14-10/h5-6H,7H2,1-4H3
• InChIKey: YGVYHPALZPOHAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,4-dimethoxypyridin-2-yl)methyl]-4,5-dimethyl-2,3-dihydro-1,3-oxazol-2-one
• IUPAC Traditional name: 3-[(3,4-dimethoxypyridin-2-yl)methyl]-4,5-dimethyl-1,3-oxazol-2-one
• Synonyms: 3-[(3,4-dimethoxypyridin-2-yl)methyl]-4,5-dimethyl-1,3-oxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.68726724
• LogD (pH = 7.4): 0.8966443
• Log P: 0.90017027
• Molar Refractivity: 69.7896 cm^3
• Polarizability: 26.494629 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.75
• LOG S: -2.62
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 4