1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)-3-propylpiperidine-3-carboxylic acid

• ChemBase ID: 639729
• Molecular Formular: C18H22N2O5
• Molecular Mass: 346.37768
• Monoisotopic Mass: 346.15287181
• SMILES: N1(C(=O)c2cc3c(NC(=O)CO3)cc2)CC(C(=O)O)(CCC1)CCC
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)c1ccc2c(c1)OCC(=O)N2)C(=O)O
• InChI: InChI=1S/C18H22N2O5/c1-2-6-18(17(23)24)7-3-8-20(11-18)16(22)12-4-5-13-14(9-12)25-10-15(21)19-13/h4-5,9H,2-3,6-8,10-11H2,1H3,(H,19,21)(H,23,24)
• InChIKey: BZHANPWPTQBZIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)-3-propylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3-oxo-2,4-dihydro-1,4-benzoxazine-7-carbonyl)-3-propylpiperidine-3-carboxylic acid
• Synonyms: 1-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)carbonyl]-3-propyl-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8047132
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.029123243
• LogD (pH = 7.4): -1.5334847
• Log P: 1.7267761
• Molar Refractivity: 91.6278 cm^3
• Polarizability: 34.429604 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.42
• LOG S: -2.94
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 4