4-methyl-3-oxo-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase ID: 486465
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: N1(c2cc(C(=O)NCC3CN(CC3)C(C)C)ccc2OCC1=O)C
• Canonical SMILES: CC(N1CCC(C1)CNC(=O)c1ccc2c(c1)N(C)C(=O)CO2)C
• InChI: InChI=1S/C18H25N3O3/c1-12(2)21-7-6-13(10-21)9-19-18(23)14-4-5-16-15(8-14)20(3)17(22)11-24-16/h4-5,8,12-13H,6-7,9-11H2,1-3H3,(H,19,23)
• InChIKey: MLTKRWJXRVQDAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-oxo-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC Traditional name: N-[(1-isopropylpyrrolidin-3-yl)methyl]-4-methyl-3-oxo-2H-1,4-benzoxazine-6-carboxamide
• Synonyms: N-[(1-isopropylpyrrolidin-3-yl)methyl]-4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.750026
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8511994
• LogD (pH = 7.4): -1.6221472
• Log P: 0.5507743
• Molar Refractivity: 92.6528 cm^3
• Polarizability: 35.36969 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.56
• LOG S: -2.95
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4