1-[3-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-3-oxopropyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 318966
• Molecular Formular: C19H18ClN3O3
• Molecular Mass: 371.81752
• Monoisotopic Mass: 371.10366913
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H18ClN3O3/c20-14-5-6-17-13(11-14)12-22(9-10-26-17)18(24)7-8-23-16-4-2-1-3-15(16)21-19(23)25/h1-6,11H,7-10,12H2,(H,21,25)
• InChIKey: PUJXJRXVBJFBJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-3-oxopropyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-[3-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]-3H-1,3-benzodiazol-2-one
• Synonyms: 1-[3-(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-3-oxopropyl]-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.913384
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.545136
• LogD (pH = 7.4): 2.5451345
• Log P: 2.545136
• Molar Refractivity: 99.4219 cm^3
• Polarizability: 37.454975 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.85
• LOG S: -4.34
• Polar Surface Area: 67.33 Å^2
• Rotatable Bonds: 3