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

• ChemBase ID: 411190
• Molecular Formular: C21H20ClN3O3
• Molecular Mass: 397.8548
• Monoisotopic Mass: 397.1193192
• SMILES: n1c(onc1CN1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1)C1CC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C21H20ClN3O3/c22-17-3-1-2-14(9-17)15-8-16-11-25(6-7-27-20(16)18(26)10-15)12-19-23-21(28-24-19)13-4-5-13/h1-3,8-10,13,26H,4-7,11-12H2
• InChIKey: WFGXUZXUAHVZAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.641994
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.363546
• LogD (pH = 7.4): 4.413935
• Log P: 4.4171233
• Molar Refractivity: 107.5961 cm^3
• Polarizability: 41.994545 Å^3
• Polar Surface Area: 71.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.84
• LOG S: -3.52
• Polar Surface Area: 71.62 Å^2
• Rotatable Bonds: 4