3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methylpyrazin-2-yl)methyl]urea

• ChemBase ID: 348567
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: c1(cc2c(cc1C)OCCO2)NC(=O)NCc1ncc(nc1)C
• Canonical SMILES: O=C(Nc1cc2OCCOc2cc1C)NCc1cnc(cn1)C
• InChI: InChI=1S/C16H18N4O3/c1-10-5-14-15(23-4-3-22-14)6-13(10)20-16(21)19-9-12-8-17-11(2)7-18-12/h5-8H,3-4,9H2,1-2H3,(H2,19,20,21)
• InChIKey: JLBNGNWPULQKAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methylpyrazin-2-yl)methyl]urea
• IUPAC Traditional name: 3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methylpyrazin-2-yl)methyl]urea
• Synonyms: N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(5-methylpyrazin-2-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.83936
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6295958
• LogD (pH = 7.4): 0.6296106
• Log P: 0.62961096
• Molar Refractivity: 84.8611 cm^3
• Polarizability: 32.016373 Å^3
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.0
• LOG S: -2.35
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 3