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

• ChemBase ID: 771761
• Molecular Formular: C21H23ClN2O3
• Molecular Mass: 386.87192
• Monoisotopic Mass: 386.13972029
• SMILES: N1(C(=O)C2CCNCC2)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)C1CCNCC1
• InChI: InChI=1S/C21H23ClN2O3/c22-18-3-1-2-15(11-18)16-10-17-13-24(8-9-27-20(17)19(25)12-16)21(26)14-4-6-23-7-5-14/h1-3,10-12,14,23,25H,4-9,13H2
• InChIKey: GTLZDNXXOBYERL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.527265
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3582426
• LogD (pH = 7.4): 0.2979188
• Log P: 2.0621142
• Molar Refractivity: 105.7196 cm^3
• Polarizability: 42.25929 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: 2.69
• LOG S: -4.32
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 2