N-(1,2-diethyl-1H-1,3-benzodiazol-5-yl)morpholine-2-carboxamide

• ChemBase ID: 506862
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: n1c(n(c2c1cc(NC(=O)C1OCCNC1)cc2)CC)CC
• Canonical SMILES: CCn1c(CC)nc2c1ccc(c2)NC(=O)C1OCCNC1
• InChI: InChI=1S/C16H22N4O2/c1-3-15-19-12-9-11(5-6-13(12)20(15)4-2)18-16(21)14-10-17-7-8-22-14/h5-6,9,14,17H,3-4,7-8,10H2,1-2H3,(H,18,21)
• InChIKey: PARJVZCLANTSFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,2-diethyl-1H-1,3-benzodiazol-5-yl)morpholine-2-carboxamide
• IUPAC Traditional name: N-(1,2-diethyl-1,3-benzodiazol-5-yl)morpholine-2-carboxamide
• Synonyms: N-(1,2-diethyl-1H-benzimidazol-5-yl)-2-morpholinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.410475
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3783237
• LogD (pH = 7.4): 0.8890803
• Log P: 1.4032054
• Molar Refractivity: 85.4985 cm^3
• Polarizability: 33.74092 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.83
• LOG S: -2.11
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 4