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

• ChemBase ID: 746131
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: N1(C(=O)C2CCNCC2)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccccc1C)C1CCNCC1
• InChI: InChI=1S/C22H26N2O3/c1-15-4-2-3-5-19(15)17-12-18-14-24(10-11-27-21(18)20(25)13-17)22(26)16-6-8-23-9-7-16/h2-5,12-13,16,23,25H,6-11,14H2,1H3
• InChIKey: GFLSRZWUQRZUGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.530058
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.44890228
• LogD (pH = 7.4): 0.20667772
• Log P: 1.9731687
• Molar Refractivity: 105.956 cm^3
• Polarizability: 42.176964 Å^3
• Polar Surface Area: 61.8 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: 2.58
• LOG S: -4.08
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 2