4-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}piperazine-2-carboxylic acid

• ChemBase ID: 827322
• Molecular Formular: C16H18N4O4
• Molecular Mass: 330.33852
• Monoisotopic Mass: 330.13280508
• SMILES: c12c(c(C(=O)N3CC(C(=O)O)NCC3)cc(n1)C1CC1)c(no2)C
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)c1cc(nc2c1c(C)no2)C1CC1
• InChI: InChI=1S/C16H18N4O4/c1-8-13-10(6-11(9-2-3-9)18-14(13)24-19-8)15(21)20-5-4-17-12(7-20)16(22)23/h6,9,12,17H,2-5,7H2,1H3,(H,22,23)
• InChIKey: KKKGSEMXEMXMRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}piperazine-2-carboxylic acid
• Synonyms: 4-[(6-cyclopropyl-3-methylisoxazolo[5,4-b]pyridin-4-yl)carbonyl]piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6621797
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.452241
• LogD (pH = 7.4): -2.5707223
• Log P: -2.4511306
• Molar Refractivity: 83.6627 cm^3
• Polarizability: 32.210445 Å^3
• Polar Surface Area: 108.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.64
• LOG S: -4.44
• Polar Surface Area: 108.56 Å^2
• Rotatable Bonds: 3