3-{5-[(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)methyl]thiophen-3-yl}prop-2-yn-1-ol

• ChemBase ID: 642078
• Molecular Formular: C19H21NO3S
• Molecular Mass: 343.43994
• Monoisotopic Mass: 343.12421454
• SMILES: c12c(OCCCN(C1)Cc1scc(C#CCO)c1)c(OC)ccc2
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C19H21NO3S/c1-22-18-7-2-6-16-12-20(8-4-10-23-19(16)18)13-17-11-15(14-24-17)5-3-9-21/h2,6-7,11,14,21H,4,8-10,12-13H2,1H3
• InChIKey: DZHZXEZDWNMQDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)methyl]thiophen-3-yl}prop-2-yn-1-ol
• IUPAC Traditional name: 3-{5-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]thiophen-3-yl}prop-2-yn-1-ol
• Synonyms: 3-{5-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)methyl]-3-thienyl}prop-2-yn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.091495
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.54744774
• LogD (pH = 7.4): 2.2799096
• Log P: 2.8315835
• Molar Refractivity: 94.3738 cm^3
• Polarizability: 36.80508 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.44
• LOG S: -2.78
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5