1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-4-(1,3-thiazol-2-yl)piperazine

• ChemBase ID: 639510
• Molecular Formular: C18H21N3O2S
• Molecular Mass: 343.44324
• Monoisotopic Mass: 343.13544793
• SMILES: c1(N2CCN(C(=O)C3Cc4c(OCC3)cccc4)CC2)nccs1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CCN(CC1)c1nccs1
• InChI: InChI=1S/C18H21N3O2S/c22-17(15-5-11-23-16-4-2-1-3-14(16)13-15)20-7-9-21(10-8-20)18-19-6-12-24-18/h1-4,6,12,15H,5,7-11,13H2
• InChIKey: PAEGTUHLRDOKHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.687295
• LogD (pH = 7.4): 2.689015
• Log P: 2.689037
• Molar Refractivity: 94.1186 cm^3
• Polarizability: 35.847076 Å^3
• Polar Surface Area: 45.67 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: 1.97
• LOG S: -3.39
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 2