2-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide

• ChemBase ID: 503941
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: c1(sc(nn1)COC)NC(=O)CN1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COCc1nnc(s1)NC(=O)CN1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C17H22N4O4S/c1-23-11-15-19-20-17(26-15)18-14(22)10-21-7-4-8-25-16-12(9-21)5-3-6-13(16)24-2/h3,5-6H,4,7-11H2,1-2H3,(H,18,20,22)
• InChIKey: BFPYOHFGIGZNCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
• IUPAC Traditional name: 2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
• Synonyms: 2-(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.188773
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.5374218
• LogD (pH = 7.4): 0.80286986
• Log P: 0.8082593
• Molar Refractivity: 100.484 cm^3
• Polarizability: 37.549072 Å^3
• Polar Surface Area: 85.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.26
• LOG S: -3.04
• Polar Surface Area: 85.81 Å^2
• Rotatable Bonds: 6