1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase ID: 754987
• Molecular Formular: C18H20N2O3S
• Molecular Mass: 344.428
• Monoisotopic Mass: 344.11946351
• SMILES: N1(C(=O)CSc2ccncc2)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)CSc1ccncc1
• InChI: InChI=1S/C18H20N2O3S/c1-22-16-5-2-4-14-12-20(10-3-11-23-18(14)16)17(21)13-24-15-6-8-19-9-7-15/h2,4-9H,3,10-13H2,1H3
• InChIKey: LXUJUBFYUSBDIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-(pyridin-4-ylsulfanyl)ethanone
• Synonyms: 10-methoxy-5-[(pyridin-4-ylthio)acetyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.79855
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.386477
• LogD (pH = 7.4): 1.486926
• Log P: 1.4884149
• Molar Refractivity: 94.9432 cm^3
• Polarizability: 36.79354 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.22
• LOG S: -3.61
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4