2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-1-[7-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase ID: 420545
• Molecular Formular: C26H28N4O2S
• Molecular Mass: 460.59112
• Monoisotopic Mass: 460.19329716
• SMILES: c12=NCCn1c(CC(=O)N1Cc3c(OCC1)ccc(c3)CN1Cc3c(CC1)cccc3)cs2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCc2c(C1)cccc2)Cc1csc2=NCCn12
• InChI: InChI=1S/C26H28N4O2S/c31-25(14-23-18-33-26-27-8-10-30(23)26)29-11-12-32-24-6-5-19(13-22(24)17-29)15-28-9-7-20-3-1-2-4-21(20)16-28/h1-6,13,18H,7-12,14-17H2
• InChIKey: HFGIRHUWHOXNIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-1-[7-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC Traditional name: 1-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethanone
• Synonyms: 4-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylacetyl)-7-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.2719619
• LogD (pH = 7.4): 2.0852592
• Log P: 2.6916704
• Molar Refractivity: 134.2528 cm^3
• Polarizability: 50.822563 Å^3
• Polar Surface Area: 48.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.38
• LOG S: -4.35
• Polar Surface Area: 48.38 Å^2
• Rotatable Bonds: 4