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

• ChemBase ID: 472539
• Molecular Formular: C15H19N3O4
• Molecular Mass: 305.32906
• Monoisotopic Mass: 305.1375561
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N1CC(C1)O)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N1CC(C1)O
• InChI: InChI=1S/C15H19N3O4/c1-2-22-6-5-18-13-4-3-10(7-12(13)16-15(18)21)14(20)17-8-11(19)9-17/h3-4,7,11,19H,2,5-6,8-9H2,1H3,(H,16,21)
• InChIKey: JACNKPIGJZTFHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.740262
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.003626347
• LogD (pH = 7.4): -0.0036281531
• Log P: -0.0036262663
• Molar Refractivity: 81.7681 cm^3
• Polarizability: 30.148575 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.26
• LOG S: -1.73
• Polar Surface Area: 87.56 Å^2
• Rotatable Bonds: 5