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

• ChemBase ID: 664079
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N1CC(N(CC1)C)(C)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N1CCN(C(C1)(C)C)C
• InChI: InChI=1S/C19H28N4O3/c1-5-26-11-10-23-16-7-6-14(12-15(16)20-18(23)25)17(24)22-9-8-21(4)19(2,3)13-22/h6-7,12H,5,8-11,13H2,1-4H3,(H,20,25)
• InChIKey: SGJUUCVNUDXTEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.744517
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.53241044
• LogD (pH = 7.4): 1.051747
• Log P: 1.3425049
• Molar Refractivity: 102.8817 cm^3
• Polarizability: 38.354694 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.91
• LOG S: -3.13
• Polar Surface Area: 70.57 Å^2
• Rotatable Bonds: 5