10-methoxy-5-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 858319
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: n1c(noc1CN1Cc2c(OCCC1)c(OC)ccc2)c1ncccc1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H20N4O3/c1-24-16-8-4-6-14-12-23(10-5-11-25-18(14)16)13-17-21-19(22-26-17)15-7-2-3-9-20-15/h2-4,6-9H,5,10-13H2,1H3
• InChIKey: XVLSESBRMLDWLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methoxy-5-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 10-methoxy-5-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 10-methoxy-5-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5600735
• LogD (pH = 7.4): 2.578145
• Log P: 2.633891
• Molar Refractivity: 107.8614 cm^3
• Polarizability: 37.62347 Å^3
• Polar Surface Area: 73.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.23
• LOG S: -1.78
• Polar Surface Area: 73.51 Å^2
• Rotatable Bonds: 3