3-{2-[6-(dimethylcarbamoyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetamido}propanoic acid

• ChemBase ID: 481665
• Molecular Formular: C17H23N3O5
• Molecular Mass: 349.38162
• Monoisotopic Mass: 349.16377085
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCCC(=O)O)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NCCC(=O)O)C
• InChI: InChI=1S/C17H23N3O5/c1-19(2)17(24)11-4-5-14-13(8-11)20(3)12(10-25-14)9-15(21)18-7-6-16(22)23/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,18,21)(H,22,23)
• InChIKey: UNWQNCKCAJRUCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[6-(dimethylcarbamoyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetamido}propanoic acid
• IUPAC Traditional name: 3-{2-[6-(dimethylcarbamoyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamido}propanoic acid
• Synonyms: 3-[({6-[(dimethylamino)carbonyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl}acetyl)amino]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9748497
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.577241
• LogD (pH = 7.4): -3.2168388
• Log P: -0.043421496
• Molar Refractivity: 91.8097 cm^3
• Polarizability: 34.486614 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.0
• LOG S: -2.2
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 6