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

• ChemBase ID: 822521
• Molecular Formular: C16H16ClN3O2S
• Molecular Mass: 349.83514
• Monoisotopic Mass: 349.06517545
• SMILES: c12=NCCn1c(CC(=O)N1Cc3c(OCC1)ccc(c3)Cl)cs2
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)Cc1csc2=NCCn12
• InChI: InChI=1S/C16H16ClN3O2S/c17-12-1-2-14-11(7-12)9-19(5-6-22-14)15(21)8-13-10-23-16-18-3-4-20(13)16/h1-2,7,10H,3-6,8-9H2
• InChIKey: ZVPONKDCTMDUDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9575357
• LogD (pH = 7.4): 1.5721141
• Log P: 1.5899566
• Molar Refractivity: 92.5927 cm^3
• Polarizability: 35.049397 Å^3
• Polar Surface Area: 45.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.03
• LOG S: -3.48
• Polar Surface Area: 45.14 Å^2
• Rotatable Bonds: 2