1-(2-ethoxyethyl)-5-[3-(morpholin-4-yl)azetidine-1-carbonyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 410239
• Molecular Formular: C19H26N4O4
• Molecular Mass: 374.43414
• Monoisotopic Mass: 374.19540533
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N1CC(C1)N1CCOCC1)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N1CC(C1)N1CCOCC1
• InChI: InChI=1S/C19H26N4O4/c1-2-26-10-7-23-17-4-3-14(11-16(17)20-19(23)25)18(24)22-12-15(13-22)21-5-8-27-9-6-21/h3-4,11,15H,2,5-10,12-13H2,1H3,(H,20,25)
• InChIKey: LKRXPABGPBNNKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.744514
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.25512585
• LogD (pH = 7.4): 0.48278448
• Log P: 0.48661983
• Molar Refractivity: 102.5694 cm^3
• Polarizability: 38.3549 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.85
• LOG S: -2.48
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6