1-(3-hydroxypyridine-2-carbonyl)-2-methyl-1,4-diazepan-5-one

• ChemBase ID: 360166
• Molecular Formular: C12H15N3O3
• Molecular Mass: 249.2658
• Monoisotopic Mass: 249.11134136
• SMILES: C(=O)(N1CCC(=O)NCC1C)c1ncccc1O
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)c1ncccc1O)C
• InChI: InChI=1S/C12H15N3O3/c1-8-7-14-10(17)4-6-15(8)12(18)11-9(16)3-2-5-13-11/h2-3,5,8,16H,4,6-7H2,1H3,(H,14,17)
• InChIKey: QPROIBFIWKLSIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxypyridine-2-carbonyl)-2-methyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(3-hydroxypyridine-2-carbonyl)-2-methyl-1,4-diazepan-5-one
• Synonyms: 1-[(3-hydroxypyridin-2-yl)carbonyl]-2-methyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5190473
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.15853915
• LogD (pH = 7.4): -0.07566773
• Log P: 0.1626304
• Molar Refractivity: 64.3345 cm^3
• Polarizability: 24.478348 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.06
• LOG S: -1.42
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 1