N-ethyl-3-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 672111
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(=O)n(c2c(o1)ccc(C(=O)N(CCc1nc3c([nH]1)cccc3C)CC)c2)C
• Canonical SMILES: CCN(C(=O)c1ccc2c(c1)n(C)c(=O)o2)CCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H22N4O3/c1-4-25(11-10-18-22-15-7-5-6-13(2)19(15)23-18)20(26)14-8-9-17-16(12-14)24(3)21(27)28-17/h5-9,12H,4,10-11H2,1-3H3,(H,22,23)
• InChIKey: RRZWRVFBNGXDTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-ethyl-3-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-oxo-1,3-benzoxazole-5-carboxamide
• Synonyms: N-ethyl-3-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.31486
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.303474
• LogD (pH = 7.4): 2.6767719
• Log P: 2.684825
• Molar Refractivity: 105.5912 cm^3
• Polarizability: 41.014904 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.87
• LOG S: -3.55
• Polar Surface Area: 84.13 Å^2
• Rotatable Bonds: 5