5-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 733171
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: n12c(nc(cc1N1Cc3c(OCCC1)c(OC)ccc3)C)cc(n2)C
• Canonical SMILES: COc1cccc2c1OCCCN(C2)c1cc(C)nc2n1nc(c2)C
• InChI: InChI=1S/C19H22N4O2/c1-13-11-18(23-17(20-13)10-14(2)21-23)22-8-5-9-25-19-15(12-22)6-4-7-16(19)24-3/h4,6-7,10-11H,5,8-9,12H2,1-3H3
• InChIKey: YCIRMLBEEXLJNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 5-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 5-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4102352
• LogD (pH = 7.4): 2.4106085
• Log P: 2.4106133
• Molar Refractivity: 107.0739 cm^3
• Polarizability: 36.471764 Å^3
• Polar Surface Area: 51.89 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: 3.12
• LOG S: -4.33
• Polar Surface Area: 51.89 Å^2
• Rotatable Bonds: 2