2-cyclopropyl-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 519986
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: c1(nc2c(o1)cc(C(=O)NCCCn1c(ncc1)C)cc2)C1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CC1)NCCCn1ccnc1C
• InChI: InChI=1S/C18H20N4O2/c1-12-19-8-10-22(12)9-2-7-20-17(23)14-5-6-15-16(11-14)24-18(21-15)13-3-4-13/h5-6,8,10-11,13H,2-4,7,9H2,1H3,(H,20,23)
• InChIKey: BRKHZNFXKMSWQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-N-[3-(2-methylimidazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-cyclopropyl-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.461483
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3741113
• LogD (pH = 7.4): 1.1420202
• Log P: 1.3869941
• Molar Refractivity: 89.7847 cm^3
• Polarizability: 35.07295 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.93
• LOG S: -5.11
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6