N-(2-{4-[(2-ethylbutanamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)oxolane-2-carboxamide

• ChemBase ID: 366296
• Molecular Formular: C22H29N3O4
• Molecular Mass: 399.48336
• Monoisotopic Mass: 399.21580642
• SMILES: c1(nc(c(o1)C)CNC(=O)C(CC)CC)c1c(NC(=O)C2OCCC2)cccc1
• Canonical SMILES: CCC(C(=O)NCc1nc(oc1C)c1ccccc1NC(=O)C1CCCO1)CC
• InChI: InChI=1S/C22H29N3O4/c1-4-15(5-2)20(26)23-13-18-14(3)29-22(25-18)16-9-6-7-10-17(16)24-21(27)19-11-8-12-28-19/h6-7,9-10,15,19H,4-5,8,11-13H2,1-3H3,(H,23,26)(H,24,27)
• InChIKey: MDLPAKGKSLJOIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4-[(2-ethylbutanamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)oxolane-2-carboxamide
• IUPAC Traditional name: N-(2-{4-[(2-ethylbutanamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)oxolane-2-carboxamide
• Synonyms: N-[2-(4-{[(2-ethylbutanoyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.744622
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9795542
• LogD (pH = 7.4): 2.9795392
• Log P: 2.9795578
• Molar Refractivity: 121.4198 cm^3
• Polarizability: 42.825073 Å^3
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.24
• LOG S: -4.67
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 6