N-(1H-1,2,3-benzotriazol-5-yl)-2-(4-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}morpholin-3-yl)acetamide

• ChemBase ID: 552221
• Molecular Formular: C19H25N7O2
• Molecular Mass: 383.4475
• Monoisotopic Mass: 383.20697308
• SMILES: c1(n(ccn1)C(C)C)CN1C(CC(=O)Nc2cc3nn[nH]c3cc2)COCC1
• Canonical SMILES: O=C(CC1COCCN1Cc1nccn1C(C)C)Nc1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C19H25N7O2/c1-13(2)26-6-5-20-18(26)11-25-7-8-28-12-15(25)10-19(27)21-14-3-4-16-17(9-14)23-24-22-16/h3-6,9,13,15H,7-8,10-12H2,1-2H3,(H,21,27)(H,22,23,24)
• InChIKey: ZSUVIZUGHVYMAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,2,3-benzotriazol-5-yl)-2-(4-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}morpholin-3-yl)acetamide
• IUPAC Traditional name: N-(1H-1,2,3-benzotriazol-5-yl)-2-{4-[(1-isopropylimidazol-2-yl)methyl]morpholin-3-yl}acetamide
• Synonyms: N-1H-1,2,3-benzotriazol-5-yl-2-{4-[(1-isopropyl-1H-imidazol-2-yl)methyl]-3-morpholinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.639738
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5620751
• LogD (pH = 7.4): 1.1408587
• Log P: 1.184999
• Molar Refractivity: 106.7527 cm^3
• Polarizability: 41.20042 Å^3
• Polar Surface Area: 100.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.03
• LOG S: -2.88
• Polar Surface Area: 100.96 Å^2
• Rotatable Bonds: 6