2-[1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carbonyl]-1,2-oxazolidin-4-ol

• ChemBase ID: 343613
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1OCC(C1)O)c2)N1CCOCC1
• Canonical SMILES: OC1CON(C1)C(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C16H20N4O4/c1-18-14-3-2-11(15(22)20-9-12(21)10-24-20)8-13(14)17-16(18)19-4-6-23-7-5-19/h2-3,8,12,21H,4-7,9-10H2,1H3
• InChIKey: QSGOQOSKPJZTGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carbonyl]-1,2-oxazolidin-4-ol
• IUPAC Traditional name: 2-[1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole-5-carbonyl]-1,2-oxazolidin-4-ol
• Synonyms: 2-{[1-methyl-2-(4-morpholinyl)-1H-benzimidazol-5-yl]carbonyl}-4-isoxazolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.925845
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5923293
• LogD (pH = 7.4): 0.7025871
• Log P: 0.70420897
• Molar Refractivity: 87.0571 cm^3
• Polarizability: 33.85145 Å^3
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.92
• LOG S: -2.15
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 2