1,3-dimethyl-5-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase ID: 849435
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1CCN(c2c(C)cccc2)CCC1)C)C
• Canonical SMILES: CN1C(=O)N(C(C1=O)CC(=O)N1CCCN(CC1)c1ccccc1C)C
• InChI: InChI=1S/C19H26N4O3/c1-14-7-4-5-8-15(14)22-9-6-10-23(12-11-22)17(24)13-16-18(25)21(3)19(26)20(16)2/h4-5,7-8,16H,6,9-13H2,1-3H3
• InChIKey: HSLGQBRPRCMGII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 1,3-dimethyl-5-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• Synonyms: 1,3-dimethyl-5-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.183069
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7491821
• LogD (pH = 7.4): 0.87426174
• Log P: 0.8761144
• Molar Refractivity: 99.4396 cm^3
• Polarizability: 37.529163 Å^3
• Polar Surface Area: 64.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.3
• LOG S: -3.38
• Polar Surface Area: 64.17 Å^2
• Rotatable Bonds: 3