7-(3-chlorophenyl)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 727380
• Molecular Formular: C20H19ClN2O3
• Molecular Mass: 370.82946
• Monoisotopic Mass: 370.10842016
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)Cc1nc(oc1)C
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)Cc1coc(n1)C
• InChI: InChI=1S/C20H19ClN2O3/c1-13-22-18(12-26-13)11-23-5-6-25-20-16(10-23)7-15(9-19(20)24)14-3-2-4-17(21)8-14/h2-4,7-9,12,24H,5-6,10-11H2,1H3
• InChIKey: BZWHGSFZBDAXND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chlorophenyl)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(3-chlorophenyl)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(3-chlorophenyl)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.642059
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0071466
• LogD (pH = 7.4): 3.3934755
• Log P: 3.4040523
• Molar Refractivity: 100.2573 cm^3
• Polarizability: 39.905926 Å^3
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.36
• LOG S: -2.91
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 3