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

• ChemBase ID: 543766
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c12c(OCCCN(C1)Cc1cnc(nc1)c1ncccc1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C21H22N4O2/c1-26-19-8-4-6-17-15-25(10-5-11-27-20(17)19)14-16-12-23-21(24-13-16)18-7-2-3-9-22-18/h2-4,6-9,12-13H,5,10-11,14-15H2,1H3
• InChIKey: SUVGNQPWDIHJDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methoxy-5-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 10-methoxy-5-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 10-methoxy-5-[(2-pyridin-2-ylpyrimidin-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): 0.8749058
• LogD (pH = 7.4): 2.4435472
• Log P: 2.7165916
• Molar Refractivity: 114.5826 cm^3
• Polarizability: 40.720802 Å^3
• Polar Surface Area: 60.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.4
• LOG S: -2.88
• Polar Surface Area: 60.37 Å^2
• Rotatable Bonds: 4