1-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

• ChemBase ID: 586728
• Molecular Formular: C16H15ClN2O3
• Molecular Mass: 318.7549
• Monoisotopic Mass: 318.07712003
• SMILES: C(=O)(C(=O)N1Cc2c(OCC1)ccc(c2)Cl)c1n(ccc1)C
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C16H15ClN2O3/c1-18-6-2-3-13(18)15(20)16(21)19-7-8-22-14-5-4-12(17)9-11(14)10-19/h2-6,9H,7-8,10H2,1H3
• InChIKey: TTWOZYTZLOOKGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
• IUPAC Traditional name: 1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• Synonyms: 2-(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3537798
• LogD (pH = 7.4): 2.3537798
• Log P: 2.3537798
• Molar Refractivity: 83.3159 cm^3
• Polarizability: 31.710052 Å^3
• Polar Surface Area: 51.54 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: 1.17
• LOG S: -2.52
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 2