1-(5-methyl-1,2-oxazole-3-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase ID: 722535
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1(noc(c1)C)C(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C16H20N4O2/c1-12-11-17-5-4-15(12)19-6-3-7-20(9-8-19)16(21)14-10-13(2)22-18-14/h4-5,10-11H,3,6-9H2,1-2H3
• InChIKey: HQKPKARTKJRSPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methyl-1,2-oxazole-3-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(5-methyl-1,2-oxazole-3-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• Synonyms: 1-[(5-methyl-3-isoxazolyl)carbonyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.33067808
• LogD (pH = 7.4): 0.39087665
• Log P: 1.3151438
• Molar Refractivity: 85.4478 cm^3
• Polarizability: 31.023005 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.12
• LOG S: -2.6
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 2