N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase ID: 590590
• Molecular Formular: C19H23N3O2S
• Molecular Mass: 357.46982
• Monoisotopic Mass: 357.15109799
• SMILES: n1c(sc2c1CCC2)CCNC(=O)CN1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(CN1CCOc2c(C1)cccc2)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C19H23N3O2S/c23-18(20-9-8-19-21-15-5-3-7-17(15)25-19)13-22-10-11-24-16-6-2-1-4-14(16)12-22/h1-2,4,6H,3,5,7-13H2,(H,20,23)
• InChIKey: YLVQKLHYUSHCSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC Traditional name: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
• Synonyms: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1349125
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3274086
• LogD (pH = 7.4): 2.1547434
• Log P: 2.1876493
• Molar Refractivity: 98.1413 cm^3
• Polarizability: 37.90786 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.49
• LOG S: -3.93
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5