4-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase ID: 818702
• Molecular Formular: C15H16N4O2
• Molecular Mass: 284.31314
• Monoisotopic Mass: 284.12732577
• SMILES: c1(onc(c1)C)C1N(Cc2c3c(non3)ccc2)CCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1Cc1cccc2c1non2
• InChI: InChI=1S/C15H16N4O2/c1-10-8-14(20-16-10)13-6-3-7-19(13)9-11-4-2-5-12-15(11)18-21-17-12/h2,4-5,8,13H,3,6-7,9H2,1H3
• InChIKey: AICMHRINUCOUTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}-2,1,3-benzoxadiazole
• Synonyms: 4-{[2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]methyl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.66573614
• LogD (pH = 7.4): 1.1048139
• Log P: 1.8706197
• Molar Refractivity: 78.4123 cm^3
• Polarizability: 30.31026 Å^3
• Polar Surface Area: 68.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.42
• LOG S: -1.48
• Polar Surface Area: 68.19 Å^2
• Rotatable Bonds: 3