4-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 364046
• Molecular Formular: C23H28N4O2S
• Molecular Mass: 424.55902
• Monoisotopic Mass: 424.19329716
• SMILES: c1(c(n2c(n1)scc2)CN1Cc2c(OCC1)cccc2)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCOc3c(C1)cccc3)ccs2)N1CCCCCCC1
• InChI: InChI=1S/C23H28N4O2S/c28-22(26-10-6-2-1-3-7-11-26)21-19(27-13-15-30-23(27)24-21)17-25-12-14-29-20-9-5-4-8-18(20)16-25/h4-5,8-9,13,15H,1-3,6-7,10-12,14,16-17H2
• InChIKey: KJZQWLFCGISYJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-{[6-(1-azocanylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7726285
• LogD (pH = 7.4): 3.4518082
• Log P: 3.4732718
• Molar Refractivity: 130.8832 cm^3
• Polarizability: 45.410084 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.67
• LOG S: -3.33
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3