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

• ChemBase ID: 471766
• Molecular Formular: C18H26N2O4S
• Molecular Mass: 366.47504
• Monoisotopic Mass: 366.16132832
• SMILES: S(=O)(=O)(CCN1CCN(C(=O)C2Cc3c(OCC2)cccc3)CC1)C
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CCN(CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C18H26N2O4S/c1-25(22,23)13-11-19-7-9-20(10-8-19)18(21)16-6-12-24-17-5-3-2-4-15(17)14-16/h2-5,16H,6-14H2,1H3
• InChIKey: YRBHIRUOSXHPLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methanesulfonylethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazine
• IUPAC Traditional name: 1-(2-methanesulfonylethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazine
• Synonyms: 1-[2-(methylsulfonyl)ethyl]-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.015695864
• LogD (pH = 7.4): 0.13284843
• Log P: 0.13456653
• Molar Refractivity: 97.0058 cm^3
• Polarizability: 38.574825 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.12
• LOG S: -2.83
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4