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

• ChemBase ID: 526921
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: c12c(OCCCN(C1)Cc1cnc(nc1)SCC)c(OC)ccc2
• Canonical SMILES: CCSc1ncc(cn1)CN1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C18H23N3O2S/c1-3-24-18-19-10-14(11-20-18)12-21-8-5-9-23-17-15(13-21)6-4-7-16(17)22-2/h4,6-7,10-11H,3,5,8-9,12-13H2,1-2H3
• InChIKey: OLDKNIBXHKRINM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6733321
• LogD (pH = 7.4): 2.7780585
• Log P: 2.8487308
• Molar Refractivity: 99.2031 cm^3
• Polarizability: 38.08541 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.71
• LOG S: -3.02
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 5