(2R)-N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase ID: 782259
• Molecular Formular: C16H21N3O4
• Molecular Mass: 319.35564
• Monoisotopic Mass: 319.15320617
• SMILES: C(=O)(N1[C@@H](CO)CCC1)Nc1cc2N(C(=O)COc2cc1)CC
• Canonical SMILES: OC[C@H]1CCCN1C(=O)Nc1ccc2c(c1)N(CC)C(=O)CO2
• InChI: InChI=1S/C16H21N3O4/c1-2-18-13-8-11(5-6-14(13)23-10-15(18)21)17-16(22)19-7-3-4-12(19)9-20/h5-6,8,12,20H,2-4,7,9-10H2,1H3,(H,17,22)/t12-/m1/s1
• InChIKey: NGOMVCVQJOVKJY-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2R)-N-(4-ethyl-3-oxo-2H-1,4-benzoxazin-6-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• Synonyms: (2R)-N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.63685
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.10246745
• LogD (pH = 7.4): 0.10246722
• Log P: 0.102467455
• Molar Refractivity: 85.5262 cm^3
• Polarizability: 32.17175 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.15
• LOG S: -2.97
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 3