6-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 504589
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c1(c(=O)[nH]c(cc1)CN1C(c2c(onc2C)C)CCC1)C(=O)N
• Canonical SMILES: Cc1onc(c1C1CCCN1Cc1ccc(c(=O)[nH]1)C(=O)N)C
• InChI: InChI=1S/C16H20N4O3/c1-9-14(10(2)23-19-9)13-4-3-7-20(13)8-11-5-6-12(15(17)21)16(22)18-11/h5-6,13H,3-4,7-8H2,1-2H3,(H2,17,21)(H,18,22)
• InChIKey: MAEFOTHPIXPNAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 6-{[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.16692
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.359209
• LogD (pH = 7.4): -0.7612487
• Log P: -0.4534138
• Molar Refractivity: 88.0384 cm^3
• Polarizability: 32.14122 Å^3
• Polar Surface Area: 101.46 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: -1.15
• LOG S: -1.83
• Polar Surface Area: 105.22 Å^2
• Rotatable Bonds: 4