1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4-(1,3-thiazol-2-yl)piperazine

• ChemBase ID: 585609
• Molecular Formular: C18H23N3OS
• Molecular Mass: 329.45972
• Monoisotopic Mass: 329.15618337
• SMILES: c1(N2CCN(CC3Cc4c(OCC3)cccc4)CC2)nccs1
• Canonical SMILES: c1ccc2c(c1)CC(CCO2)CN1CCN(CC1)c1nccs1
• InChI: InChI=1S/C18H23N3OS/c1-2-4-17-16(3-1)13-15(5-11-22-17)14-20-7-9-21(10-8-20)18-19-6-12-23-18/h1-4,6,12,15H,5,7-11,13-14H2
• InChIKey: PHMJEQGQLMKWML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4-(1,3-thiazol-2-yl)piperazine
• IUPAC Traditional name: 1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4-(1,3-thiazol-2-yl)piperazine
• Synonyms: 1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4-(1,3-thiazol-2-yl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.79087883
• LogD (pH = 7.4): 2.5648754
• Log P: 3.4629238
• Molar Refractivity: 94.3902 cm^3
• Polarizability: 36.069645 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.96
• LOG S: -3.12
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 3