3-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione

• ChemBase ID: 569635
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccccc1C)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C18H24N4O3/c1-14-5-2-3-6-15(14)20-9-4-10-21(12-11-20)17(24)13-22-16(23)7-8-19-18(22)25/h2-3,5-6H,4,7-13H2,1H3,(H,19,25)
• InChIKey: MKKHJECKYBJKFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione
• IUPAC Traditional name: 3-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione
• Synonyms: 3-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}dihydropyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.495418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.313566
• LogD (pH = 7.4): 0.43862942
• Log P: 0.44048208
• Molar Refractivity: 94.7976 cm^3
• Polarizability: 35.694424 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.32
• LOG S: -2.75
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 3