1-methyl-2-(morpholin-4-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 863881
• Molecular Formular: C19H24N6O3
• Molecular Mass: 384.43226
• Monoisotopic Mass: 384.19098866
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1nc(on1)C(C)C)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C19H24N6O3/c1-12(2)18-22-16(23-28-18)11-20-17(26)13-4-5-15-14(10-13)21-19(24(15)3)25-6-8-27-9-7-25/h4-5,10,12H,6-9,11H2,1-3H3,(H,20,26)
• InChIKey: YSZDYZZOBRXUIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(morpholin-4-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole-5-carboxamide
• Synonyms: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-methyl-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.237428
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.400051
• LogD (pH = 7.4): 2.5540566
• Log P: 2.556456
• Molar Refractivity: 105.1982 cm^3
• Polarizability: 39.723915 Å^3
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.87
• LOG S: -2.75
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 5