1-[(3S)-3-ethylmorpholin-4-yl]-2-(2-methyl-1H-1,3-benzodiazol-5-yl)ethan-1-one

• ChemBase ID: 465651
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: n1c([nH]c2c1cc(CC(=O)N1[C@H](COCC1)CC)cc2)C
• Canonical SMILES: CC[C@H]1COCCN1C(=O)Cc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C16H21N3O2/c1-3-13-10-21-7-6-19(13)16(20)9-12-4-5-14-15(8-12)18-11(2)17-14/h4-5,8,13H,3,6-7,9-10H2,1-2H3,(H,17,18)/t13-/m0/s1
• InChIKey: PLHMBCXGYXLDJS-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S)-3-ethylmorpholin-4-yl]-2-(2-methyl-1H-1,3-benzodiazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3S)-3-ethylmorpholin-4-yl]-2-(2-methyl-1H-1,3-benzodiazol-5-yl)ethanone
• Synonyms: 5-{2-[(3S)-3-ethylmorpholin-4-yl]-2-oxoethyl}-2-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.677128
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6248281
• LogD (pH = 7.4): 1.3510433
• Log P: 1.3813235
• Molar Refractivity: 80.3497 cm^3
• Polarizability: 32.30554 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.77
• LOG S: -2.81
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3