1-methyl-4-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]piperazine-2-carboxylic acid

• ChemBase ID: 845110
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: C1(CN(C(=O)CN2Cc3c(OCC2)cccc3)CCN1C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H23N3O4/c1-18-6-7-20(11-14(18)17(22)23)16(21)12-19-8-9-24-15-5-3-2-4-13(15)10-19/h2-5,14H,6-12H2,1H3,(H,22,23)
• InChIKey: DJCIZBCSBPRZNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-1-methylpiperazine-2-carboxylic acid
• Synonyms: 4-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-1-methylpiperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2762914
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.2473826
• LogD (pH = 7.4): -2.6322186
• Log P: -2.5804882
• Molar Refractivity: 88.6751 cm^3
• Polarizability: 34.605133 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.15
• LOG S: -4.68
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 3