5-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 531053
• Molecular Formular: C17H17N3O3S
• Molecular Mass: 343.40018
• Monoisotopic Mass: 343.09906242
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C17H17N3O3S/c1-22-14-5-2-4-12-10-19(6-3-8-23-15(12)14)16(21)13-11-20-7-9-24-17(20)18-13/h2,4-5,7,9,11H,3,6,8,10H2,1H3
• InChIKey: FWIFHXISAQGRHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 5-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 5-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7746272
• LogD (pH = 7.4): 1.7746584
• Log P: 1.7746589
• Molar Refractivity: 102.4476 cm^3
• Polarizability: 34.292027 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.19
• LOG S: -3.57
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 2