1-methyl-2-(morpholin-4-yl)-5-(1,4-oxazepane-4-carbonyl)-1H-1,3-benzodiazole

• ChemBase ID: 854565
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1CCCOCC1)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)N1CCOCCC1
• InChI: InChI=1S/C18H24N4O3/c1-20-16-4-3-14(17(23)21-5-2-9-24-10-6-21)13-15(16)19-18(20)22-7-11-25-12-8-22/h3-4,13H,2,5-12H2,1H3
• InChIKey: LYALBNODYJXRRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(morpholin-4-yl)-5-(1,4-oxazepane-4-carbonyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-methyl-2-(morpholin-4-yl)-5-(1,4-oxazepane-4-carbonyl)-1,3-benzodiazole
• Synonyms: 1-methyl-2-(4-morpholinyl)-5-(1,4-oxazepan-4-ylcarbonyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0443892
• LogD (pH = 7.4): 1.1941024
• Log P: 1.1964252
• Molar Refractivity: 95.6533 cm^3
• Polarizability: 36.879887 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.28
• LOG S: -2.78
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 2