1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-2-(furan-2-yl)azepane

• ChemBase ID: 776625
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: C(=O)(N1C(c2occc2)CCCCC1)c1c2c(onc2C)nc(c1)C
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N1CCCCCC1c1ccco1)C
• InChI: InChI=1S/C19H21N3O3/c1-12-11-14(17-13(2)21-25-18(17)20-12)19(23)22-9-5-3-4-7-15(22)16-8-6-10-24-16/h6,8,10-11,15H,3-5,7,9H2,1-2H3
• InChIKey: WFAPREHDRDAPMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-2-(furan-2-yl)azepane
• IUPAC Traditional name: 1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-2-(furan-2-yl)azepane
• Synonyms: 4-{[2-(2-furyl)-1-azepanyl]carbonyl}-3,6-dimethylisoxazolo[5,4-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2066114
• LogD (pH = 7.4): 2.206613
• Log P: 2.206613
• Molar Refractivity: 93.0949 cm^3
• Polarizability: 35.434727 Å^3
• Polar Surface Area: 72.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.93
• LOG S: -3.32
• Polar Surface Area: 72.37 Å^2
• Rotatable Bonds: 2