3-[2-oxo-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one

• ChemBase ID: 318757
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: C(C(=O)N1Cc2c(OCC1)cccc2)C1N(Cc2cnccc2)CCNC1=O
• Canonical SMILES: O=C(N1CCOc2c(C1)cccc2)CC1C(=O)NCCN1Cc1cccnc1
• InChI: InChI=1S/C21H24N4O3/c26-20(25-10-11-28-19-6-2-1-5-17(19)15-25)12-18-21(27)23-8-9-24(18)14-16-4-3-7-22-13-16/h1-7,13,18H,8-12,14-15H2,(H,23,27)
• InChIKey: MDHDCPPHDPASME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-oxo-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one
• IUPAC Traditional name: 3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one
• Synonyms: 3-[2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-2-oxoethyl]-4-(3-pyridinylmethyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.768689
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.1736733
• LogD (pH = 7.4): 0.36888322
• Log P: 0.38280073
• Molar Refractivity: 104.53 cm^3
• Polarizability: 40.60231 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.26
• LOG S: -0.91
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4