1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(2H-1,2,3,4-tetrazol-2-yl)ethan-1-one

• ChemBase ID: 625868
• Molecular Formular: C18H16ClN5O3
• Molecular Mass: 385.80434
• Monoisotopic Mass: 385.09416708
• SMILES: n1(nncn1)CC(=O)N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)Cn1nncn1
• InChI: InChI=1S/C18H16ClN5O3/c19-15-3-1-2-12(7-15)13-6-14-9-23(4-5-27-18(14)16(25)8-13)17(26)10-24-21-11-20-22-24/h1-3,6-8,11,25H,4-5,9-10H2
• InChIKey: BMGGSQHBPTXMDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(2H-1,2,3,4-tetrazol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(1,2,3,4-tetrazol-2-yl)ethanone
• Synonyms: 7-(3-chlorophenyl)-4-(2H-tetrazol-2-ylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.640632
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3177075
• LogD (pH = 7.4): 2.3152678
• Log P: 2.3177388
• Molar Refractivity: 111.954 cm^3
• Polarizability: 38.783577 Å^3
• Polar Surface Area: 93.37 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: 2.53
• LOG S: -4.17
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 3