1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane

• ChemBase ID: 624886
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(C(=O)N2CCN(Cc3ncccc3)CCC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C19H26N4O2/c1-15(2)12-17-13-18(25-21-17)19(24)23-9-5-8-22(10-11-23)14-16-6-3-4-7-20-16/h3-4,6-7,13,15H,5,8-12,14H2,1-2H3
• InChIKey: CDLMMNFDOQDJRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
• Synonyms: 1-[(3-isobutyl-5-isoxazolyl)carbonyl]-4-(2-pyridinylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8905112
• LogD (pH = 7.4): 1.5916865
• Log P: 1.6146305
• Molar Refractivity: 97.4663 cm^3
• Polarizability: 36.98485 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.25
• LOG S: -1.92
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 5