3-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-1,3-diazinane-2,4-dione

• ChemBase ID: 539072
• Molecular Formular: C15H15N3O3S
• Molecular Mass: 317.3629
• Monoisotopic Mass: 317.08341236
• SMILES: N1(C(=O)NCCC1=O)Cc1sc(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ncc(s1)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C15H15N3O3S/c1-21-12-5-3-2-4-11(12)14-17-8-10(22-14)9-18-13(19)6-7-16-15(18)20/h2-5,8H,6-7,9H2,1H3,(H,16,20)
• InChIKey: DQGLVQHNDVZONC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-1,3-diazinane-2,4-dione
• IUPAC Traditional name: 3-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-1,3-diazinane-2,4-dione
• Synonyms: 3-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}dihydropyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.959489
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3931502
• LogD (pH = 7.4): 1.3932699
• Log P: 1.3932726
• Molar Refractivity: 91.8121 cm^3
• Polarizability: 31.840874 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.44
• LOG S: -1.89
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4