N-methyl-5-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase ID: 482772
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: c12c(noc2CCN(C(=O)c2cc(no2)CC(C)C)C1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc2c1CN(CC2)C(=O)c1onc(c1)CC(C)C
• InChI: InChI=1S/C16H20N4O4/c1-9(2)6-10-7-13(24-18-10)16(22)20-5-4-12-11(8-20)14(19-23-12)15(21)17-3/h7,9H,4-6,8H2,1-3H3,(H,17,21)
• InChIKey: RCVRLBVQSZCPLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-methyl-5-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• Synonyms: 5-[(3-isobutyl-5-isoxazolyl)carbonyl]-N-methyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.071681
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39965108
• LogD (pH = 7.4): 0.39964372
• Log P: 0.3996519
• Molar Refractivity: 87.5725 cm^3
• Polarizability: 31.651802 Å^3
• Polar Surface Area: 101.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.64
• LOG S: -1.53
• Polar Surface Area: 101.47 Å^2
• Rotatable Bonds: 4