N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

• ChemBase ID: 849638
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: N1(C(=O)CC(NC(=O)c2cc3c(NC(=O)CO3)cc2)C1)CC(C)(C)C
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)C(=O)NC1CC(=O)N(C1)CC(C)(C)C
• InChI: InChI=1S/C18H23N3O4/c1-18(2,3)10-21-8-12(7-16(21)23)19-17(24)11-4-5-13-14(6-11)25-9-15(22)20-13/h4-6,12H,7-10H2,1-3H3,(H,19,24)(H,20,22)
• InChIKey: YZOVGHBURISQDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC Traditional name: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-oxo-2,4-dihydro-1,4-benzoxazine-7-carboxamide
• Synonyms: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.366266
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6948812
• LogD (pH = 7.4): 0.6948374
• Log P: 0.69488204
• Molar Refractivity: 93.0433 cm^3
• Polarizability: 35.097424 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.26
• LOG S: -3.25
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4