2-{1-[(3-ethyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl}-6-methyl-1H-1,3-benzodiazole

• ChemBase ID: 551974
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(Cc2onc(c2)CC)CCC1
• Canonical SMILES: CCc1noc(c1)CN1CCCC1c1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C18H22N4O/c1-3-13-10-14(23-21-13)11-22-8-4-5-17(22)18-19-15-7-6-12(2)9-16(15)20-18/h6-7,9-10,17H,3-5,8,11H2,1-2H3,(H,19,20)
• InChIKey: YQKBBRGMDXQLGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3-ethyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl}-6-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{1-[(3-ethyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl}-5-methyl-3H-1,3-benzodiazole
• Synonyms: 2-{1-[(3-ethyl-5-isoxazolyl)methyl]-2-pyrrolidinyl}-6-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.613679
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.009995
• LogD (pH = 7.4): 3.167011
• Log P: 3.2461681
• Molar Refractivity: 90.3162 cm^3
• Polarizability: 35.5956 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.45
• LOG S: -2.55
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 4