4-{[5-(4-chlorophenyl)furan-2-yl]methyl}-7-(pyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 695286
• Molecular Formular: C25H21ClN2O3
• Molecular Mass: 432.89884
• Monoisotopic Mass: 432.12407022
• SMILES: c12c(c(cc(c1)c1ncccc1)O)OCCN(C2)Cc1oc(cc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1ccc(o1)CN1CCOc2c(C1)cc(cc2O)c1ccccn1
• InChI: InChI=1S/C25H21ClN2O3/c26-20-6-4-17(5-7-20)24-9-8-21(31-24)16-28-11-12-30-25-19(15-28)13-18(14-23(25)29)22-3-1-2-10-27-22/h1-10,13-14,29H,11-12,15-16H2
• InChIKey: RTCOYZIZJQZLBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(4-chlorophenyl)furan-2-yl]methyl}-7-(pyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-{[5-(4-chlorophenyl)furan-2-yl]methyl}-7-(pyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-{[5-(4-chlorophenyl)-2-furyl]methyl}-7-(2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.456985
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4894788
• LogD (pH = 7.4): 4.894056
• Log P: 5.053275
• Molar Refractivity: 120.5051 cm^3
• Polarizability: 49.11583 Å^3
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.61
• LOG S: -6.0
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 4