4-(2-hydroxybenzoyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 336888
• Molecular Formular: C23H21NO4
• Molecular Mass: 375.41714
• Monoisotopic Mass: 375.14705816
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1)c1c(O)cccc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1ccccc1O)c1ccccc1C
• InChI: InChI=1S/C23H21NO4/c1-15-6-2-3-7-18(15)16-12-17-14-24(10-11-28-22(17)21(26)13-16)23(27)19-8-4-5-9-20(19)25/h2-9,12-13,25-26H,10-11,14H2,1H3
• InChIKey: SKDASGACMWQQRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.156288
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.869081
• LogD (pH = 7.4): 4.800082
• Log P: 4.8700314
• Molar Refractivity: 108.1758 cm^3
• Polarizability: 42.145035 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.09
• LOG S: -4.0
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 2