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

• ChemBase ID: 546253
• Molecular Formular: C20H22N2O3S
• Molecular Mass: 370.46528
• Monoisotopic Mass: 370.13511357
• SMILES: c1(nc(c(o1)C)CN1Cc2c(OCCC1)c(OC)ccc2)c1cscc1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1nc(oc1C)c1cscc1
• InChI: InChI=1S/C20H22N2O3S/c1-14-17(21-20(25-14)16-7-10-26-13-16)12-22-8-4-9-24-19-15(11-22)5-3-6-18(19)23-2/h3,5-7,10,13H,4,8-9,11-12H2,1-2H3
• InChIKey: WCHPEMWTXFPREO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7382044
• LogD (pH = 7.4): 3.0969446
• Log P: 3.2403448
• Molar Refractivity: 112.5804 cm^3
• Polarizability: 39.805504 Å^3
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.89
• LOG S: -3.26
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 3