N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidine-1-carboxamide

• ChemBase ID: 741217
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: C(=O)(N1C(c2noc(c2)C(C)C)CCC1)Nc1cc2c(N(C(=O)CO2)C)cc1
• Canonical SMILES: O=C(N1CCCC1c1noc(c1)C(C)C)Nc1ccc2c(c1)OCC(=O)N2C
• InChI: InChI=1S/C20H24N4O4/c1-12(2)17-10-14(22-28-17)15-5-4-8-24(15)20(26)21-13-6-7-16-18(9-13)27-11-19(25)23(16)3/h6-7,9-10,12,15H,4-5,8,11H2,1-3H3,(H,21,26)
• InChIKey: SCJXUWNQBDUOME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: 2-(5-isopropyl-1,2-oxazol-3-yl)-N-(4-methyl-3-oxo-2H-1,4-benzoxazin-7-yl)pyrrolidine-1-carboxamide
• Synonyms: 2-(5-isopropylisoxazol-3-yl)-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.098244
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8454969
• LogD (pH = 7.4): 1.8454969
• Log P: 1.8454977
• Molar Refractivity: 104.2381 cm^3
• Polarizability: 38.890415 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.68
• LOG S: -3.44
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 3