2-butyl-N-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase ID: 403517
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(=O)n(c2c(o1)cc(NC(=O)N1C(C=CC1)CCCC)cc2)CC
• Canonical SMILES: CCCCC1C=CCN1C(=O)Nc1ccc2c(c1)oc(=O)n2CC
• InChI: InChI=1S/C18H23N3O3/c1-3-5-7-14-8-6-11-21(14)17(22)19-13-9-10-15-16(12-13)24-18(23)20(15)4-2/h6,8-10,12,14H,3-5,7,11H2,1-2H3,(H,19,22)
• InChIKey: ABPHFPWBVUQHPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-N-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC Traditional name: 2-butyl-N-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-2,5-dihydropyrrole-1-carboxamide
• Synonyms: 2-butyl-N-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.96169
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.087943
• LogD (pH = 7.4): 3.087942
• Log P: 3.087943
• Molar Refractivity: 93.9562 cm^3
• Polarizability: 34.935726 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.09
• LOG S: -4.24
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 5