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

• ChemBase ID: 541472
• Molecular Formular: C19H18ClN3O3
• Molecular Mass: 371.81752
• Monoisotopic Mass: 371.10366913
• SMILES: n1c(noc1C)CN1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)Cc1noc(n1)C
• InChI: InChI=1S/C19H18ClN3O3/c1-12-21-18(22-26-12)11-23-5-6-25-19-15(10-23)7-14(9-17(19)24)13-3-2-4-16(20)8-13/h2-4,7-9,24H,5-6,10-11H2,1H3
• InChIKey: MFGDQHZYJWSSNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.641995
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6399786
• LogD (pH = 7.4): 3.6986175
• Log P: 3.7019262
• Molar Refractivity: 100.1969 cm^3
• Polarizability: 39.041626 Å^3
• Polar Surface Area: 71.62 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: 2.86
• LOG S: -3.35
• Polar Surface Area: 71.62 Å^2
• Rotatable Bonds: 3