1-{[4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidin-4-ol

• ChemBase ID: 600652
• Molecular Formular: C22H28N4O2S
• Molecular Mass: 412.54832
• Monoisotopic Mass: 412.19329716
• SMILES: c12n(c(c(n1)C)CN1Cc3c(OCC1)ccc(c3)CN1CCC(CC1)O)ccs2
• Canonical SMILES: OC1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C22H28N4O2S/c1-16-20(26-9-11-29-22(26)23-16)15-25-8-10-28-21-3-2-17(12-18(21)14-25)13-24-6-4-19(27)5-7-24/h2-3,9,11-12,19,27H,4-8,10,13-15H2,1H3
• InChIKey: XJHXNGFVJGDMAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidin-4-ol
• IUPAC Traditional name: 1-{[4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperidin-4-ol
• Synonyms: 1-({4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179255
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0268881
• LogD (pH = 7.4): 0.5710058
• Log P: 1.440752
• Molar Refractivity: 127.8979 cm^3
• Polarizability: 44.627697 Å^3
• Polar Surface Area: 53.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.94
• LOG S: -2.42
• Polar Surface Area: 53.24 Å^2
• Rotatable Bonds: 4