N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide

• ChemBase ID: 381707
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c1(nc(c(c(n1)C)CCC(=O)NCCC1Oc2c(OC1)cccc2)C)O
• Canonical SMILES: O=C(CCc1c(C)nc(nc1C)O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H23N3O4/c1-12-15(13(2)22-19(24)21-12)7-8-18(23)20-10-9-14-11-25-16-5-3-4-6-17(16)26-14/h3-6,14H,7-11H2,1-2H3,(H,20,23)(H,21,22,24)
• InChIKey: GAZFOKIEQKCDKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide
• IUPAC Traditional name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide
• Synonyms: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.356927
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6213202
• LogD (pH = 7.4): 1.6213266
• Log P: 1.6213272
• Molar Refractivity: 96.0417 cm^3
• Polarizability: 37.027813 Å^3
• Polar Surface Area: 93.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.07
• LOG S: -3.06
• Polar Surface Area: 93.57 Å^2
• Rotatable Bonds: 6