N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 662491
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: n1c(oc2c1cc(C(=O)NCc1n(ccn1)CC)cc2)C(C)C
• Canonical SMILES: CCn1ccnc1CNC(=O)c1ccc2c(c1)nc(o2)C(C)C
• InChI: InChI=1S/C17H20N4O2/c1-4-21-8-7-18-15(21)10-19-16(22)12-5-6-14-13(9-12)20-17(23-14)11(2)3/h5-9,11H,4,10H2,1-3H3,(H,19,22)
• InChIKey: QPOULSHDDNLDEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-[(1-ethylimidazol-2-yl)methyl]-2-isopropyl-1,3-benzoxazole-5-carboxamide
• Synonyms: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-isopropyl-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.406986
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4830023
• LogD (pH = 7.4): 2.0035496
• Log P: 2.0204222
• Molar Refractivity: 86.88 cm^3
• Polarizability: 33.95433 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.23
• LOG S: -4.67
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 3