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

• ChemBase ID: 680826
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: n1(c(CN2Cc3c(OCCC2)c(OC)ccc3)ccc1)c1ncccn1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C20H22N4O2/c1-25-18-8-2-6-16-14-23(11-5-13-26-19(16)18)15-17-7-3-12-24(17)20-21-9-4-10-22-20/h2-4,6-10,12H,5,11,13-15H2,1H3
• InChIKey: FCJVYYWCKQWVRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.84887546
• LogD (pH = 7.4): 2.4898589
• Log P: 2.8490033
• Molar Refractivity: 111.2763 cm^3
• Polarizability: 38.644127 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.76
• LOG S: -3.11
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 4