7-(2-methylphenyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 599861
• Molecular Formular: C24H21N3O3
• Molecular Mass: 399.44184
• Monoisotopic Mass: 399.15829155
• SMILES: n1c(N2Cc3c(c(cc(c3)c3c(C)cccc3)O)OCC2)onc1c1ccccc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1onc(n1)c1ccccc1)c1ccccc1C
• InChI: InChI=1S/C24H21N3O3/c1-16-7-5-6-10-20(16)18-13-19-15-27(11-12-29-22(19)21(28)14-18)24-25-23(26-30-24)17-8-3-2-4-9-17/h2-10,13-14,28H,11-12,15H2,1H3
• InChIKey: UIBKOWWDZDGQLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-methylphenyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(2-methylphenyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(2-methylphenyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.644189
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.272708
• LogD (pH = 7.4): 6.2702827
• Log P: 6.2727404
• Molar Refractivity: 127.2522 cm^3
• Polarizability: 45.236435 Å^3
• Polar Surface Area: 71.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.16
• LOG S: -5.67
• Polar Surface Area: 71.62 Å^2
• Rotatable Bonds: 3