1-(2-ethoxyethyl)-5-(4-ethyl-3-oxopiperazine-1-carbonyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 742038
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N1CC(=O)N(CC1)CC)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N1CCN(C(=O)C1)CC
• InChI: InChI=1S/C18H24N4O4/c1-3-20-7-8-21(12-16(20)23)17(24)13-5-6-15-14(11-13)19-18(25)22(15)9-10-26-4-2/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,19,25)
• InChIKey: HKEFPQMNYFXQSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyethyl)-5-(4-ethyl-3-oxopiperazine-1-carbonyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-(2-ethoxyethyl)-5-(4-ethyl-3-oxopiperazine-1-carbonyl)-3H-1,3-benzodiazol-2-one
• Synonyms: 1-(2-ethoxyethyl)-5-[(4-ethyl-3-oxopiperazin-1-yl)carbonyl]-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7443695
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.10190939
• LogD (pH = 7.4): 0.10190759
• Log P: 0.10190946
• Molar Refractivity: 98.2544 cm^3
• Polarizability: 36.253 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.57
• LOG S: -2.32
• Polar Surface Area: 87.64 Å^2
• Rotatable Bonds: 6