2-butyl-N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase ID: 707799
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: C(=O)(N1C(C=CC1)CCCC)Nc1cc2N(C(=O)COc2cc1)CC
• Canonical SMILES: CCCCC1C=CCN1C(=O)Nc1ccc2c(c1)N(CC)C(=O)CO2
• InChI: InChI=1S/C19H25N3O3/c1-3-5-7-15-8-6-11-22(15)19(24)20-14-9-10-17-16(12-14)21(4-2)18(23)13-25-17/h6,8-10,12,15H,3-5,7,11,13H2,1-2H3,(H,20,24)
• InChIKey: SRXWHRSUIRQBBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC Traditional name: 2-butyl-N-(4-ethyl-3-oxo-2H-1,4-benzoxazin-6-yl)-2,5-dihydropyrrole-1-carboxamide
• Synonyms: 2-butyl-N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.606421
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5109303
• LogD (pH = 7.4): 2.51093
• Log P: 2.5109303
• Molar Refractivity: 98.5171 cm^3
• Polarizability: 36.780964 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: -4.34
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5