4-(5-phenyl-1,2-oxazole-3-carbonyl)-7-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 506910
• Molecular Formular: C27H25N3O3S
• Molecular Mass: 471.5707
• Monoisotopic Mass: 471.16166268
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1Cc2c(OCC1)ccc(c2)CN1Cc2c(scc2)CC1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)N1CCOc2c(C1)cc(cc2)CN1CCc2c(C1)ccs2
• InChI: InChI=1S/C27H25N3O3S/c31-27(23-15-25(33-28-23)20-4-2-1-3-5-20)30-11-12-32-24-7-6-19(14-22(24)18-30)16-29-10-8-26-21(17-29)9-13-34-26/h1-7,9,13-15H,8,10-12,16-18H2
• InChIKey: GEYDWWGZISMYGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-phenyl-1,2-oxazole-3-carbonyl)-7-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(5-phenyl-1,2-oxazole-3-carbonyl)-7-{4H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylmethyl)-4-[(5-phenyl-3-isoxazolyl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3834555
• LogD (pH = 7.4): 4.0995975
• Log P: 4.602777
• Molar Refractivity: 133.5855 cm^3
• Polarizability: 51.49059 Å^3
• Polar Surface Area: 58.81 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: 4.93
• LOG S: -5.06
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 4